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#version compass_published.frc 1.1 30-Jun-09
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#version compass_published.frc 1.0 01-Jun-09
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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1.0 1 atom_types compass
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1.0 1 equivalence compass
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1.0 1 quartic_bond compass
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1.0 1 quartic_angle compass
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1.0 1 bond-bond compass
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1.0 1 bond-bond_1_3 compass
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1.0 1 bond-angle compass
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1.0 1 torsion_3 compass
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1.0 1 end_bond-torsion_3 compass
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1.0 1 middle_bond-torsion_3 compass
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1.0 1 angle-torsion_3 compass
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1.0 1 wilson_out_of_plane compass
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1.0 1 angle-angle compass
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1.0 1 angle-angle-torsion_1 compass
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1.0 1 nonbond(9-6) compass
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1.0 1 bond_increments compass
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1.0 1 templates compass
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> Atom type definitions for any variant of compass
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> Masses from CRC 1973/74 pages B-250.
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!Ver Ref Type Mass Element Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 5 ar 39.94400 Ar argon
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1.0 1 c3a 12.01115 C aromatic carbon
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1.0 5 c1o 12.01115 C carbon in CO
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1.0 5 c2= 12.01115 C carbon in CO2 and CS2
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1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent]
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1.0 1 c4 12.01115 C generic sp3 carbon
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1.0 8 c41o 12.01115 C carbon, sp3, in methanol
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1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols
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1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached
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1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached
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1.0 3 c4o 12.01115 C alpha carbon
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1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3
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1.0 1 h1 1.00797 H nonpolar hydrogen
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1.0 5 h1h 1.00797 H hydrogen in H2
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1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F
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1.0 5 he 4.00300 He helium
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1.0 5 kr 83.80000 Kr krypton
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1.0 5 n1n 14.00670 N nitrogen in N2
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1.0 5 n1o 14.00670 N nitrogen in NO
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1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3
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1.0 4 n2= 14.00670 N nitrogen
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1.0 5 n2o 14.00670 N nitrogen in NO2
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1.0 9 n2t 14.00670 N nitrogen, central atom in -N3
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1.0 9 n2z 14.00670 N nitrogen, first atom in -N3
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1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen
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1.0 6 n3o 14.00670 N nitrogen in nitro group
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1.0 5 ne 20.18300 Ne neon
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1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl]
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1.0 5 o1=* 15.99940 O oxygen in CO2
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1.0 6 o12 15.99940 O oxygen in nitro group (-NO2)
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1.0 5 o1c 15.99940 O oxygen in CO
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1.0 5 o1n 15.99940 O oxygen in NO
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1.0 5 o1o 15.99940 O oxygen in O2
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1.0 2 o2 15.99940 O generic oxygen with two bonds attached
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1.0 3 o2e 15.99940 O ether oxygen
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1.0 3 o2h 15.99940 O hydroxyl oxygen
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1.0 6 o2n 15.99940 O oxygen in nitrates
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1.0 7 o2s 15.99940 O ester oxygen
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1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites
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1.0 4 p4= 30.97380 P phosphorous
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1.0 5 s1= 32.06400 S sulfur in CS2
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1.0 5 s2= 32.06400 S sulfur in SO2
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1.0 2 si4 28.08600 Si generic silicon with four bonds attached
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1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes]
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1.0 5 xe 131.30000 Xe xenon
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 5 ar ar ar ar ar ar
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1.0 5 c1o c1o c1o c1o c1o c1o
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1.0 5 c2= c2= c2= c2= c2= c2=
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1.0 1 c3a c3a c3a c3a c3a c3a
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1.0 7 c3' c3' c3' c3' c3' c3'
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1.0 1 c4 c4 c4 c4 c4 c4
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1.0 8 c41o c41o c4 c4 c4 c4
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1.0 8 c43o c43o c4 c4 c4 c4
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1.0 1 c43 c43 c4 c4 c4 c4
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1.0 1 c44 c44 c4 c4 c4 c4
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1.0 3 c4o c4o c4 c4 c4 c4
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1.0 9 c4z c4z c4 c4 c4 c4
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1.0 1 h1 h1 h1 h1 h1 h1
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1.0 5 h1h h1h h1h h1 h1 h1
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1.0 3 h1o h1o h1 h1 h1 h1
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1.0 5 he he he he he he
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1.0 5 kr kr kr kr kr kr
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1.0 5 n1n n1n n1n n1n n1n n1n
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1.0 5 n1o n1o n1o n1o n1o n1o
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1.0 9 n1z n1z n1t n1t n1t n1t
108
1.0 4 n2= n2= n2= n2= n2= n2=
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1.0 5 n2o n2o n2o n2o n2o n2o
110
1.0 9 n2t n2t n2t n2t n2t n2t
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1.0 9 n2z n2z n2z n2z n2z n2z
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1.0 7 n3m n3m n3m n3m n3m n3m
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1.0 6 n3o n3o n3o n3o n3o n3o
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1.0 5 ne ne ne ne ne ne
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1.0 5 o1= o1= o1= o1= o1= o1=
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1.0 5 o1=* o1=* o1= o1= o1= o1=
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1.0 6 o12 o12 o1= o1= o1= o1=
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1.0 5 o1c o1c o1c o1c o1c o1c
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1.0 5 o1n o1n o1n o1n o1n o1n
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1.0 5 o1o o1o o1o o1o o1o o1o
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1.0 2 o2 o2 o2 o2 o2 o2
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1.0 3 o2h o2h o2h o2 o2 o2
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1.0 3 o2e o2e o2e o2 o2 o2
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1.0 6 o2n o2n o2n o2n o2 o2
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1.0 7 o2s o2s o2e o2 o2 o2
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1.0 2 o2z o2z o2z o2z o2z o2z
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1.0 4 p4= p4= p4= p4= p4= p4=
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1.0 5 s1= s1= s1= s1= s1= s1=
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1.0 5 s2= s2= s2= s2= s2= s2=
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1.0 2 si4 si4 si4 si4 si4 si4
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1.0 2 si4c si4c si4 si4 si4 si4
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1.0 5 xe xe xe xe xe xe
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#quartic_bond compass
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> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
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!Ver Ref I J R0 K2 K3 K4
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!---- --- ---- ---- ------- -------- --------- --------
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1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345
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1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628
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1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173
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1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100
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1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000
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1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067
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1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655
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1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655
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1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655
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1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142
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1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142
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1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446
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1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000
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1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160
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1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330
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1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490
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1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840
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1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190
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1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080
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1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460
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1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310
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1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190
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1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200
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1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296
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1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629
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1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
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1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
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1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
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1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
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1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
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1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
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1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
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1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597
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1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420
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1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142
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1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318
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1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218
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1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000
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1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231
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1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300
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1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310
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1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362
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1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810
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1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242
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1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049
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1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804
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1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049
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1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681
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1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787
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1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659
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1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135
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1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685
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1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084
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1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000
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#quartic_angle compass
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> Delta = Theta - Theta0
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> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
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!Ver Ref I J K Theta0 K2 K3 K4
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!---- --- ---- ---- ---- -------- ------- -------- --------
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1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000
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1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000
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1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000
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1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000
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1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379
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1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000
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1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583
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1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290
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1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318
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1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331
214
1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785
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1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814
216
1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814
217
1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274
218
1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000
219
1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000
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1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838
221
1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006
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1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710
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1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000
224
1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729
225
1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681
226
1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000
227
1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070
228
1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000
229
1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000
230
1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460
231
1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000
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1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000
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1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430
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1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000
235
1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
236
1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
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1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700
238
1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200
239
1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280
240
1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460
241
1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290
242
1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090
243
1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900
244
1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660
245
1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730
246
1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360
247
1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270
248
1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990
249
1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740
250
1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120
251
1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020
252
1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960
253
1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210
254
1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890
255
1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710
256
1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520
257
1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
258
1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
259
1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
260
1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
261
1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020
262
1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434
263
1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006
264
1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129
265
1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215
266
1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708
267
1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164
268
1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729
269
1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838
270
1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215
271
1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710
272
1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000
273
1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944
274
1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506
275
1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405
276
1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818
277
1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920
278
1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257
279
1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673
280
1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000
281
1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802
282
1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871
283
1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000
284
1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022
285
1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033
286
1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023
287
1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033
288
1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000
289
1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000
290
1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000
291
1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442
292
1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172
293
1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000
294
1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000
295
1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000
296
1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000
297
1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000
301
> E = K(b,b') * (R - R0) * (R' - R0')
303
!Ver Ref I J K K(b,b')
304
!---- --- ---- ---- ---- -------
305
1.0 1 c3a c3a c3a 68.2856
306
1.0 1 c3a c3a c4 12.0676
307
1.0 1 c3a c3a h1 1.0795
308
1.0 1 c3a c4 h1 2.9168
309
1.0 1 c4 c4 h1 3.3872
310
1.0 1 h1 c4 h1 5.3316
311
1.1 2 h1 c4 si4 6.3820
312
1.0 2 h1 o2z si4 6.3820
313
1.0 2 si4 o2z si4 41.1143
314
1.0 2 c4 si4 o2z 5.4896
315
1.0 2 h1 si4 o2z 11.6183
316
1.0 2 o2z si4 o2z 41.1143
317
1.0 3 c3a c3a o2 48.4754
318
1.0 3 h1 c3a o2 4.5800
319
1.0 3 c4 c4 o2 11.4318
320
1.0 3 h1 c4 o2 23.1979
321
1.0 3 o2 c4 o2 8.2983
322
1.0 3 c3a o2 h1 20.6577
323
1.0 3 c4 o2 c4 -7.1131
324
1.0 3 c4 o2 h1 -9.6879
325
1.0 4 c4 c4 n2= 22.7100
326
1.0 4 h1 c4 n2= 5.6640
327
1.0 4 h1 c4 p4= 1.0500
328
1.0 4 c4 n2= h1 12.5630
329
1.0 4 h1 n2= h1 1.4570
330
1.0 4 h1 n2= p4= -18.2870
331
1.0 4 p4= n2= p4= 20.0000
332
1.0 4 c4 p4= c4 6.2460
333
1.0 4 c4 p4= h1 3.8820
334
1.0 4 c4 p4= n2= 1.0720
335
1.0 4 h1 p4= h1 20.0000
336
1.0 4 h1 p4= n2= 12.5700
337
1.0 4 n2= p4= n2= 20.0000
338
1.0 5 o1= c2= o1= 275.4350
339
1.0 5 s1= c2= s1= 100.7369
340
1.0 5 o1= n2o o1= 20.0000
341
1.0 5 o1= s2= o1= 20.0000
342
1.0 6 c3a c3a n3o 21.0495
343
1.0 6 c4 c4 o2n 11.4318
344
1.0 6 h1 c4 n3o 3.3770
345
1.0 6 h1 c4 o2n 23.1979
346
1.0 6 c3a n3o o1= 93.7948
347
1.0 6 o2n n3o o1= 80.0000
348
1.0 6 c4 n3o o1= 48.1403
349
1.0 6 h1 n3o o1= 14.8226
350
1.0 6 o1= n3o o1= 265.7106
351
1.0 7 c3' o2 c3a 69.5999
352
1.0 7 c3' c4 h1 2.2522
353
1.0 7 c3' n3m c3' 25.9530
354
1.0 7 c3a c4 o2 0.0000
355
1.0 7 c3a o2 c3a 0.0000
356
1.0 7 c3' c3a c3a 37.8749
357
1.0 7 c3a c3' n3m 0.0000
358
1.0 7 c3a c3' o1= 116.9445
359
1.0 7 c3a c3a n3m 37.8749
360
1.0 7 c3a n3m c3' 0.0000
361
1.0 7 o1= c3' o2 210.1813
362
1.0 7 c4 c3' o1= 77.5201
363
1.0 7 c4 c3' o2 19.1069
364
1.0 7 n3m c3' o1= 138.4954
365
1.0 9 h1 n2z n2t 14.9026
366
1.0 9 n2z n2t n1t 204.9909
367
1.0 9 n2t n2z c4 84.2075
368
1.0 9 n2z c4 h1 18.4621
369
1.0 9 n2z c4 c4 36.9309
370
1.0 10 h1 c4 si4 1.6561
371
1.0 10 c3a c3a si4 21.3938
372
1.0 10 c3a si4 h1 3.9264
373
1.0 10 c4 si4 c4 3.7419
374
1.0 10 c4 si4 h1 3.9340
375
1.0 10 c4 si4 si4 2.3030
376
1.0 10 h1 si4 h1 4.6408
377
1.0 10 h1 si4 si4 3.5172
378
1.0 10 si4 si4 si4 6.0704
381
#bond-bond_1_3 compass
383
> E = K(b,b') * (R - R0) * (R' - R0')
385
!Ver Ref I J K L K(b,b')
386
!--- --- ----- ----- ----- ----- --------
387
1.0 1 c3a c3a c3a c3a 53.0000
388
1.0 1 c3a c3a c3a c4 2.5085
389
1.0 1 c3a c3a c3a h1 -6.2741
390
1.0 1 c4 c3a c3a h1 0.8743
391
1.0 1 h1 c3a c3a h1 -1.7077
392
1.0 1 c3a c3a c4 h1 -3.4826
393
1.0 3 c3a c3a c3a o2 -2.2436
394
1.0 3 h1 c3a c3a o2 -2.0517
395
1.0 3 c3a c3a o2 h1 1.1590
400
> E = K * (R - R0) * (Theta - Theta0)
402
!Ver Ref I J K K(b,theta) K(b',theta)
403
!---- --- ---- ---- ---- ---------- -----------
404
1.0 1 c3a c3a c3a 28.8708
405
1.0 1 c3a c3a c4 31.0771 47.0579
406
1.0 1 c3a c3a h1 20.0033 24.2183
407
1.0 1 c3a c4 h1 26.4608 11.7717
408
1.0 1 c4 c4 c4 8.0160
409
1.0 1 c4 c4 h1 20.7540 11.4210
410
1.0 1 h1 c4 h1 18.1030
411
1.0 2 h1 o2z si4 18.0902 31.0726
412
1.0 2 si4 o2z si4 28.6686
413
1.0 2 c4 si4 o2z 6.4278 20.5669
414
1.0 2 h1 si4 o2z 6.4278 20.5669
415
1.0 2 o2z si4 o2z 23.4380
416
1.0 3 c3a c3a o2 58.4790 107.6806
417
1.0 3 c4 c4 o2 2.6868 20.4033
418
1.0 3 h1 c4 o2 4.6189 55.3270
419
1.0 3 c3a o2 h1 53.8614 23.9224
420
1.0 3 c4 o2 c4 -2.8112
421
1.0 3 c4 o2 h1 28.5800 18.9277
422
1.0 4 c4 c4 n2= 19.2440 59.4220
423
1.0 4 h1 c4 n2= 6.4070 46.3730
424
1.0 4 h1 c4 p4= 19.8120 16.9400
425
1.0 4 c4 n2= h1 18.4860 7.8370
426
1.0 4 h1 n2= h1 8.4900
427
1.0 4 h1 n2= p4= 40.0630 90.7910
428
1.0 4 c4 p4= c4 12.8050
429
1.0 4 c4 p4= h1 11.1260 -19.4700
430
1.0 4 c4 p4= n2= -7.1280 26.3530
431
1.0 4 h1 p4= n2= -24.3830 72.9250
432
1.0 5 o1= n2o o1= -50.0000
433
1.0 5 o1= s2= o1= 45.0585
434
1.0 6 c3a c3a n3o 30.5211 59.8025
435
1.0 6 c4 c4 o2n 2.6868 20.4033
436
1.0 6 h1 c4 n3o 12.2491 30.5314
437
1.0 6 h1 c4 o2n 4.6189 55.3270
438
1.0 6 c3a n3o o1= 40.3757 92.1955
439
1.0 6 c4 n3o o1= 27.2141 93.9927
440
1.0 6 h1 n3o o1= -8.6275 58.6036
441
1.0 6 o1= n3o o1= 95.6936
442
1.0 7 c3' o2 c4 21.5366 -16.6748
443
1.0 7 c3' c4 h1 15.5988 14.6287
444
1.0 7 c3' n3m c3' 20.0533
445
1.0 7 c3' c3a c3a 23.6977 45.8865
446
1.0 7 c3a c3a n3m 35.8865 53.6977
447
1.0 7 c3a c3' o1= 72.8758 76.1093
448
1.0 7 o1= c3' o2 79.4497 57.0987
449
1.0 7 c4 c3' o1= 31.8455 46.6613
450
1.0 7 c4 c3' o2 1.3435 4.6978
451
1.0 7 n3m c3' o1= 62.7124 52.4045
452
1.0 9 h1 n2z n2t 37.4419 141.1218
453
1.0 9 n2z n2t n1t 25.5611 1.2222
454
1.0 9 n2t n2z c4 195.9722 88.2679
455
1.0 9 n2z c4 h1 61.9652 3.3182
456
1.0 9 n2z c4 c4 67.8888 34.8803
457
1.0 10 c3a c3a si4 14.5831 23.7679
458
1.0 10 h1 c4 si4 16.6908 18.2764
459
1.0 10 c3a si4 h1 22.5947 8.7811
460
1.0 10 c4 si4 c4 18.5805
461
1.0 10 c4 si4 h1 13.3961 7.4104
462
1.0 10 c4 si4 si4 16.9455 11.4377
463
1.0 10 h1 si4 h1 9.3467
464
1.0 10 h1 si4 si4 5.6630 2.0706
465
1.0 10 si4 si4 si4 8.9899
470
> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
472
!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
473
!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
474
1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0
475
1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0
476
1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0
477
1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0
478
1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0
479
1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
480
1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
481
1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
482
1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
483
1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0
484
1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0
485
1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0
486
1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0
487
1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0
488
1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0
489
1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0
490
1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0
491
1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0
492
1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0
493
1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0
494
1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0
495
1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0
496
1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0
497
1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0
498
1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0
499
1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0
500
1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0
501
1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0
502
1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0
503
1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
504
1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0
505
1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0
506
1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
507
1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0
508
1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0
509
1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0
510
1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0
511
1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0
512
1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0
513
1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0
514
1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0
515
1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0
516
1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0
517
1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0
518
1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0
519
1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0
520
1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0
521
1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0
522
1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
523
1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0
524
1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
525
1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0
526
1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0
527
1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0
528
1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0
529
1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0
530
1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0
531
1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0
532
1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0
533
1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0
534
1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0
535
1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
536
1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
537
1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0
538
1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0
539
1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0
540
1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
541
1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
542
1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0
543
1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0
544
1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0
545
1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0
546
1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0
547
1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
548
1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0
549
1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0
550
1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0
551
1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0
552
1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0
553
1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0
554
1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0
555
1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
556
1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
557
1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0
558
1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0
559
1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0
560
1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0
561
1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0
562
1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0
563
1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0
564
1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0
565
1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0
566
1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0
567
1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
568
1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
571
#end_bond-torsion_3 compass
574
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
577
! ------------------------------- -------------------------------
578
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
579
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
580
1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000
581
1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000
582
1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
583
1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
584
1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000
585
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
586
1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000
587
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
588
1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000
589
1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
590
1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777
591
1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
592
1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
593
1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
594
1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
595
1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
596
1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609
597
1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
598
1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
599
1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
600
1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
601
1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
602
1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
603
1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
604
1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
605
1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
606
1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439
607
1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268
610
#middle_bond-torsion_3 compass
613
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
615
!Ver Ref I J K L F(1) F(2) F(3)
616
!---- --- ---- ---- ---- ---- -------- ------- -------
617
1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000
618
1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000
619
1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000
620
1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000
621
1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000
622
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000
623
1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010
624
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000
625
1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000
626
1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138
627
1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864
628
1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000
629
1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000
630
1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132
631
1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868
632
1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750
633
1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364
634
1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175
635
1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485
636
1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101
637
1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889
638
1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000
639
1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770
640
1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300
641
1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070
642
1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000
643
1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000
644
1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784
645
1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333
646
1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118
647
1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000
648
1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000
649
1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202
650
1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842
651
1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000
652
1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934
653
1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000
654
1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000
655
1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000
656
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146
657
1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906
658
1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909
659
1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941
660
1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302
663
#angle-torsion_3 compass
665
> E = (Theta - Theta0) *
666
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
669
! ------------------------------- -------------------------------
670
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
671
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
672
1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000
673
1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000
674
1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
675
1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
676
1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000
677
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
678
1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461
679
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
680
1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389
681
1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
682
1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466
683
1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
684
1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
685
1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
686
1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
687
1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
688
1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673
689
1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
690
1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
691
1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
692
1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
693
1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
694
1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
695
1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440
696
1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090
697
1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000
698
1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000
699
1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000
700
1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000
701
1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000
702
1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
703
1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
704
1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
705
1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
706
1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
707
1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800
708
1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071
709
1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
710
1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
711
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
712
1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
715
#wilson_out_of_plane compass
717
> E = K * (Chi - Chi0)^2
719
!Ver Ref I J K L K Chi0
720
!---- --- ---- ---- ---- ---- ------- ----
721
1.0 1 c3a c3a c3a c3a 7.1794 0.0
722
1.0 1 c3a c3a c3a c4 7.8153 0.0
723
1.0 1 c3a c3a c3a h1 4.8912 0.0
724
1.0 3 c3a c3a c3a o2 13.0421 0.0
725
1.0 4 c3a c3a c3a n2= 8.0000 0.0
726
1.0 4 c3a c3a c3a p4= 6.7090 0.0
727
1.0 6 c3a c3a c3a n3o 0.9194 0.0
728
1.0 6 c3a n3o o1= o1= 36.2612 0.0
729
1.0 6 c4 n3o o1= o1= 44.3062 0.0
730
1.0 6 h1 n3o o1= o1= 38.5581 0.0
731
1.0 6 o1= n3o o1= o2 45.0000 0.0
732
1.0 7 c3' c3' n3m c3a 0.0000 0.0
733
1.0 7 c3' c3a c3a c3a 17.0526 0.0
734
1.0 7 c3' n3m c3' c3a 0.0000 0.0
735
1.0 7 c3a c3a n3m c3a 17.0526 0.0
736
!1.0 7 c3a c3a c3a n3m 17.0526 0.0
737
1.0 7 c3a c3' n3m o1= 30.0000 0.0
738
!1.0 7 c3a c3a c3' c3a 17.0526 0.0
739
!1.0 7 c3a c3' o1= n3m 30.0000 0.0
740
1.0 7 c3a o1= c3' n3m 30.0000 0.0
741
1.0 7 c4 c3' o2 o1= 46.9264 0.0
742
1.0 10 c3a c3a si4 c3a 5.3654 0.0
747
> E = K * (Theta - Theta0) * (Theta' - Theta0')
751
!---- --- ---- ---- ---- ---- -------
752
1.0 1 c3a c3a c3a c3a 0.0000
753
1.0 1 c3a c3a c3a h1 0.0000
754
1.0 1 c3a c3a h1 c3a 0.0000
755
1.0 1 c4 c4 c3a h1 2.0403
756
1.0 1 h1 c4 c3a h1 3.0118
757
1.0 1 c3a c4 c4 h1 -1.8202
758
1.0 1 c4 c4 c4 c4 -0.1729
759
1.0 1 c4 c4 c4 h1 -1.3199
760
1.0 1 h1 c4 c4 h1 -0.4825
761
1.0 1 c3a c4 h1 c4 1.0827
762
1.0 1 c3a c4 h1 h1 2.3794
763
1.0 1 c4 c4 h1 c4 0.1184
764
1.0 1 c4 c4 h1 h1 0.2738
765
1.0 1 h1 c4 h1 h1 -0.3157
766
1.0 3 c3a c3a c3a o2 0.0000
767
1.0 3 c3a c3a o2 c3a 0.0000
768
1.0 3 c4 c4 c4 o2 -0.8330
769
1.0 3 h1 c4 c4 o2 2.5926
770
1.0 3 c4 c4 h1 o2 3.9177
771
1.0 3 h1 c4 h1 o2 2.4259
772
1.0 3 c4 c4 o2 c4 -3.5744
773
1.0 3 c4 c4 o2 h1 0.1689
774
1.0 3 h1 c4 o2 h1 2.1283
775
1.0 4 h1 c4 c4 n2= 1.0910
776
1.0 4 c4 c4 h1 n2= 2.7530
777
1.0 4 h1 c4 h1 n2= 1.7680
778
1.0 4 c4 c4 n2= h1 -1.3060
779
1.0 4 h1 c4 n2= h1 -2.9470
780
1.0 7 h1 c4 c3' o2 4.7955
781
1.0 7 c3' c4 h1 h1 -1.7653
782
1.0 11 h1 c4 c3' h1 0.0
783
1.0 10 h1 c4 h1 si4 0.0000
784
1.0 10 h1 c4 si4 h1 2.2050
785
1.0 10 c4 si4 c4 h1 3.3827
786
1.0 10 c4 si4 c4 si4 1.3465
787
1.0 10 h1 si4 c4 h1 4.6809
788
1.0 10 si4 si4 c4 si4 -5.6849
789
1.0 10 c4 si4 h1 c4 2.7963
790
1.0 10 c4 si4 h1 h1 4.4559
791
1.0 10 c4 si4 h1 si4 3.4758
792
1.0 10 h1 si4 h1 h1 2.0665
793
1.0 10 si4 si4 h1 si4 3.4924
794
1.0 10 c4 si4 si4 c4 2.0805
795
1.0 10 c4 si4 si4 h1 -2.9623
796
1.0 10 c4 si4 si4 si4 4.5272
797
1.0 10 h1 si4 si4 h1 1.6082
798
1.0 10 si4 si4 si4 h1 4.1996
801
#angle-angle-torsion_1 compass
803
> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
805
!Ver Ref I J K L K(Ang,Ang,Tor)
806
!---- --- ---- ---- ---- ---- --------------
807
1.0 1 c3a c3a c3a c3a 0.0000
808
1.0 1 c3a c3a c3a c4 -14.4097
809
1.0 1 c3a c3a c3a h1 -4.8141
810
1.0 1 c4 c3a c3a h1 4.4444
811
1.0 1 h1 c3a c3a h1 0.3598
812
1.0 1 c3a c3a c4 h1 -5.8888
813
1.0 1 c4 c4 c4 c4 -22.0450
814
1.0 1 c4 c4 c4 h1 -16.1640
815
1.0 1 h1 c4 c4 h1 -12.5640
816
1.0 3 c3a c3a c3a o2 -21.0247
817
1.0 3 h1 c3a c3a o2 4.2296
818
1.0 3 c3a c3a o2 h1 -4.6072
819
1.0 3 c4 c4 c4 o2 -29.0420
820
1.0 3 h1 c4 c4 o2 -20.2006
821
1.0 3 o2 c4 c4 o2 -14.0484
822
1.0 3 c4 c4 o2 c4 -19.0059
823
1.0 3 c4 c4 o2 h1 -12.1038
824
1.0 3 h1 c4 o2 c4 -16.4438
825
1.0 3 h1 c4 o2 h1 -10.5093
826
1.0 4 c4 c4 c4 n2= 0.0000
827
1.0 4 h1 c4 c4 n2= -27.5060
828
1.0 4 c4 c4 n2= h1 -8.8980
829
1.0 4 h1 c4 n2= h1 -9.6280
830
1.0 4 h1 c4 p4= c4 -25.5460
831
1.0 4 h1 c4 p4= h1 -16.0180
832
1.0 4 h1 c4 p4= n2= -19.9340
833
1.0 4 h1 n2= p4= c4 -11.1020
834
1.0 4 h1 n2= p4= h1 -3.7880
835
1.0 6 c3a c3a c3a n3o -34.9681
836
1.0 6 h1 c3a c3a n3o 2.1508
837
1.0 6 c3a c3a n3o o1= -18.0436
838
1.0 6 h1 c4 n3o o1= -16.2615
839
1.0 7 o1= c3' n3m c3' -3.3556
840
1.0 7 c4 c4 o2 c3' -15.7082
841
1.0 7 h1 c4 o2 c3' -13.1500
842
1.0 7 c4 c3' o2 c4 -12.2070
843
1.0 7 o1= c3' o2 c4 -32.9368
844
1.0 7 o1= c3' c4 h1 -23.1923
845
1.0 7 o2 c3' c4 h1 -13.9734
846
1.0 10 c4 si4 c4 h1 -17.5802
847
1.0 10 h1 si4 c4 h1 -12.9341
848
1.0 10 h1 c4 si4 si4 -13.3679
849
1.0 10 c4 si4 si4 h1 -16.9141
850
1.0 10 h1 si4 si4 h1 -10.8232
851
1.0 10 h1 si4 si4 si4 -12.2900
854
#nonbond(9-6) compass
856
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
857
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
859
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
860
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
862
@combination sixth-power
866
!---- --- ---- --------- ---------
867
1.0 1 c3a 3.9150 0.0680
868
1.0 1 c4 3.8540 0.0620
869
1.0 1 c43 3.8540 0.0400
870
1.0 1 c44 3.8540 0.0200
871
1.0 1 h1 2.8780 0.0230
872
1.0 2 o2z 3.3000 0.0800
873
1.0 2 si4 4.4050 0.1980
874
1.0 2 si4c 4.2900 0.1310
875
1.0 3 c4o 3.8150 0.0680
876
1.0 3 h1o 1.0870 0.0080
877
1.0 3 o2 3.3000 0.0800
878
1.0 3 o2e 3.3000 0.1200
879
1.0 3 o2h 3.5800 0.0960
880
1.0 4 n2= 3.8300 0.0960
881
1.0 4 p4= 4.2950 0.0650
882
1.0 5 he 2.9000 0.0050
883
1.0 5 ne 3.2000 0.0550
884
1.0 5 ar 3.8800 0.2000
885
1.0 5 kr 4.3000 0.2800
886
1.0 5 xe 4.2600 0.3900
887
1.0 5 h1h 1.4210 0.0216
888
1.0 5 n1n 3.8008 0.0598
889
1.0 5 c1o 4.0120 0.0530
890
1.0 5 o1o 3.4758 0.0780
891
1.0 5 o1c 3.6020 0.0850
892
1.0 5 n1o 3.4600 0.1280
893
1.0 5 o1n 3.3000 0.1560
894
1.0 5 c2= 3.9150 0.0680
895
1.0 5 s2= 4.0470 0.1250
896
1.0 5 n2o 3.5290 0.3330
897
1.0 5 o1= 3.4300 0.1920
898
1.0 5 o1=* 3.3600 0.0670
899
1.0 5 s1= 4.0070 0.3130
900
1.0 6 n3o 3.7600 0.0480
901
1.0 6 o12 3.4000 0.0480
902
1.0 6 o2n 3.6500 0.2000
903
1.0 7 c3' 3.9000 0.0640
904
1.0 7 n3m 3.7200 0.1500
905
1.0 7 o2s 3.3000 0.0960
906
1.1 8 c4o 3.8700 0.0748
907
1.1 8 c41o 3.8700 0.1080
908
1.1 8 c43o 3.6700 0.0498
909
1.0 9 c4z 3.6500 0.0800
910
1.0 9 n1z 3.5200 0.0850
911
1.0 9 n2t 3.3000 0.0500
912
1.0 9 n2z 3.4000 0.1200
915
#bond_increments compass
917
!Ver Ref I J DeltaIJ DeltaJI
918
!---- --- ---- ---- ------- -------
919
1.0 1 c3a c3a 0.0000 0.0000
920
1.0 1 c3a c4 0.0000 0.0000
921
1.0 1 c3a h1 -0.1268 0.1268
922
1.0 1 c4 c4 0.0000 0.0000
923
1.0 1 c4 h1 -0.0530 0.0530
924
1.0 2 o2z si4 -0.2225 0.2225
925
1.0 3 c3a o2e 0.0420 -0.0420
926
1.0 3 c3a o2h 0.0420 -0.0420
927
1.0 3 c4 o2e 0.1600 -0.1600
928
1.0 3 c4 o2h 0.1600 -0.1600
929
1.0 3 h1 o2 0.4200 -0.4200
930
1.0 3 h1 o2h 0.4200 -0.4200
931
1.0 4 c3a n2= 0.1990 -0.1990
932
1.0 4 c3a p4= -0.0600 0.0600
933
1.0 4 c4 n2= 0.3450 -0.3450
934
1.0 4 c4 p4= -0.0500 0.0500
935
1.0 4 cl1p p4= -0.1200 0.1200
936
1.0 4 f1p p4= -0.1800 0.1800
937
1.0 4 h1 n2= 0.3280 -0.3280
938
1.0 4 h1 p4= -0.0500 0.0500
939
1.0 4 n2= n2= 0.0000 0.0000
940
1.0 4 n2= n3 0.0250 -0.0250
941
1.0 4 n2= o2 -0.0430 0.0430
942
1.0 4 n2= p4= -0.3500 0.3500
943
1.0 4 n3 p4= -0.1200 0.1200
944
1.0 4 o2 p4= -0.1400 0.1400
945
1.0 5 c1o o1c -0.0203 0.0203
946
1.0 5 c2= o1= 0.4000 -0.4000
947
1.0 5 c2= s1= 0.0258 -0.0258
948
1.0 5 n2o o1= 0.0730 -0.0730
949
1.0 5 h1h h1h 0.0000 0.0000
950
1.0 5 n1n n1n 0.0000 0.0000
951
1.0 5 n1o o1n 0.0288 -0.0288
952
1.0 5 o1= s2= -0.2351 0.2351
953
1.0 5 o1o o1o 0.0000 0.0000
954
1.0 6 c3a n3o 0.2390 -0.2390
955
1.0 6 c4 n3o 0.2100 -0.2100
956
1.0 6 c4 o2n 0.3170 -0.3170
957
1.0 6 h1 n3o 0.1880 -0.1880
958
1.0 6 n3o o1= 0.4280 -0.4280
959
1.0 6 n3o o2n 0.0010 -0.0010
960
1.0 7 c3' o2e 0.1120 -0.1120
961
1.0 7 c3' c4 0.0000 0.0000
962
1.0 7 c3' o1= 0.4500 -0.4500
963
1.0 7 c3' c3a 0.0350 -0.0350
964
1.0 7 c3' n3m 0.0000 0.0000
965
1.0 7 c3a n3m 0.0950 -0.0950
966
1.1 8 h1 o2h 0.4100 -0.4100
967
1.0 9 n2z c4 -0.3110 0.3110
968
1.0 9 n2z h1 -0.3350 0.3350
969
1.0 9 n2t n1t 0.3860 -0.3860
970
1.0 9 n2t n2z 0.2470 -0.2470
971
1.0 10 c3a si4 -0.1170 0.1170
972
1.0 10 c4 si4 -0.1350 0.1350
973
1.0 10 h1 si4 -0.1260 0.1260
993
! Carbon in =C= (e.g. CO2, CS2)
994
template: [>C[~*][~*]]
998
! Carbonyl carbon [one polar substituent such as O,N]
999
! e.g. amide, acid and ester
1000
template: (>C (~O) (~*) (~*))
1005
allowed_elements: C, H
1008
allowed_elements: O, N
1013
! SP2 aromatic carbon
1014
template:(>C(~*)(~*)(~*))
1017
aromaticity:AROMATIC
1022
! Transferred from pcff - may not be required.
1023
! This is used for aromatic carbons that fail the aromaticity test because
1024
! the current ring checker is too lame to figure on a ring with more than
1025
! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
1026
! with the above 'c3a' definition. This can be removed when the ring checker
1027
! is made more robust.
1028
template: [>C(-*)(:*)(:*)]
1031
aromaticity:NON_AROMATIC
1036
! generic SP3 carbon
1037
template: (>C(-*)(-*)(-*)(-*))
1044
! Carbon, sp3, in methanol (and dimethyl ether?)
1045
template: [>C(-O(-*))(-H)(-H)(-H)]
1050
allowed_elements:C,H
1054
! sp3 carbon with 1 h and 3 heavy atoms
1055
template: (>C(-H)(-*)(-*)(-*))
1059
disallowed_elements:H
1061
disallowed_elements:H
1063
disallowed_elements:H
1068
! Carbon, sp3, in secondary alcohols
1069
template: [>C(-O(-H))(-H)(-C)(-C)]
1076
! sp3 carbon with four heavy atoms attached
1077
template: (>C(-*)(-*)(-*)(-*))
1081
disallowed_elements:H
1083
disallowed_elements:H
1085
disallowed_elements:H
1087
disallowed_elements:H
1092
! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
1093
template: (>C(-O)(-*)(-*)(-*))
1100
! Carbon, sp3, bonded to -N3 (azides)
1101
template: (>C(-N(~N(~N)))(-*)(-*)(-*))
1109
template: (>H (-*) )
1111
allowed_elements:C,Si
1121
! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
1124
allowed_elements:O,N,F
1149
! Nitrogen, terminal atom in -N3
1150
template: [>N[~N[~N(~*)]]]
1154
! Nitrogen (in phosphazenes, or generic???)
1155
template: [>N(~*)(~*)]
1160
template: [>N[~O][~O]]
1164
! Nitrogen, central atom in -N3
1165
template: [>N[~N][~N(~*)]]
1169
! Nitrogen, first atom in -N3
1170
template: (>N[~N[~N]](~*))
1174
! sp3 nitrogen in amides without hydrogen
1175
template: (>N(-C[=O])(-C)(-C))
1182
! Nitrogen in nitro group
1183
template: (>N[~O][~O](~O(~C)))
1192
! Oxygen in NO2 and SO2 [and carbonyl]
1195
allowed_elements:N,S,C
1201
template: [>O[~C[~O]]]
1205
! Oxygen in nitro group -NO2
1206
template: [>O[~N[~O](~*)]]
1225
! Generic oxygen with two bonds attached
1226
template: [>O(~*)(~*)]
1231
template: [>O(-C)(-C)]
1233
aromaticity:NON_AROMATIC
1239
template: (>O[-H](~*))
1243
! Oxygen in nitrates
1244
template: (>O[~N[~O][~O]](~C))
1249
template: (>O[~C[~O](~*)](~C))
1253
! Oxygen in siloxanes and zeolites
1254
template: (>O(-Si)(-*) )
1256
allowed_elements: Si, H
1261
! Phosphorous [in phosphazenes]
1262
template: (>P(~*)(~*)(~*)(~*))
1267
template: [>S[~C[~S]]]
1272
template: [>S[~O][~O]]
1276
! Generic silicon with four bonds attached
1277
template: (>Si(-*)(-*)(-*)(-*))
1281
! A subset of si4, non-hydrogen atom attached [siloxanes??]
1282
template: (>Si(-O)(-*)(-*)(-*))
1284
allowed_elements: O, C
1287
allowed_elements: O, C
1290
allowed_elements: O, C
1305
(c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
1310
(n2= (n2o) (n2t) (n2z) )
1313
(o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
1314
(o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
1328
Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
1330
This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
1331
we neither support this version, nor make any warranty as to the correctness of the parameters.
1332
We have checked the numbers against the literature, but of course there may still be errors,
1333
including errors of interpretation. Also, the current version of COMPASS may well be different
1334
that that originally published.
1336
If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
1341
Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
1346
Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
1351
Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
1356
Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
1361
Parameters for nitrate esters from JPC B104, 2477-89 (2000)
1366
Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
1371
Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
1376
Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
1381
Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
added
removed
tools/msi2lmp/frc_files/compass_published.frc
