5
# A polymer of alternating "H" and "P" beads:
8
res2 = new 2bead/P.rot(180.0, 1,0,0).move(3.2,0,0)
9
res3 = new 2bead/H.rot( 0.0, 1,0,0).move(6.4,0,0)
10
res4 = new 2bead/H.rot(180.0, 1,0,0).move(9.6,0,0)
11
res5 = new 2bead/H.rot( 0.0, 1,0,0).move(12.8,0,0)
12
res6 = new 2bead/H.rot(180.0, 1,0,0).move(16.0,0,0)
13
res7 = new 2bead/P.rot( 0.0, 1,0,0).move(19.2,0,0)
14
res8 = new 2bead/P.rot(180.0, 1,0,0).move(22.4,0,0)
15
res9 = new 2bead/P.rot( 0.0, 1,0,0).move(25.6,0,0)
16
res10 = new 2bead/H.rot(180.0, 1,0,0).move(28.8,0,0)
17
res11 = new 2bead/H.rot( 0.0, 1,0,0).move(32.0,0,0)
18
res12 = new 2bead/H.rot(180.0, 1,0,0).move(35.2,0,0)
19
res13 = new 2bead/P.rot( 0.0, 1,0,0).move(38.4,0,0)
20
res14 = new 2bead/P.rot(180.0, 1,0,0).move(41.6,0,0)
22
# Now, link the residues together this way:
23
write("Data Bond List") {
24
$bond:backbone1 $atom:res1/CA $atom:res2/CA
25
$bond:backbone2 $atom:res2/CA $atom:res3/CA
26
$bond:backbone3 $atom:res3/CA $atom:res4/CA
27
$bond:backbone4 $atom:res4/CA $atom:res5/CA
28
$bond:backbone5 $atom:res5/CA $atom:res6/CA
29
$bond:backbone6 $atom:res6/CA $atom:res7/CA
30
$bond:backbone7 $atom:res7/CA $atom:res8/CA
31
$bond:backbone8 $atom:res8/CA $atom:res9/CA
32
$bond:backbone9 $atom:res9/CA $atom:res10/CA
33
$bond:backbone10 $atom:res10/CA $atom:res11/CA
34
$bond:backbone11 $atom:res11/CA $atom:res12/CA
35
$bond:backbone12 $atom:res12/CA $atom:res13/CA
36
$bond:backbone13 $atom:res13/CA $atom:res14/CA
39
create_var { $mol } # <--create a molecule ID number for this peptide
41
# This causes res1,res2,res3,...,res14 to share the same molecule counter
42
# because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
43
# for a counter of that type in a parent molecule or earlier ancestor.
49
# Angle, dihedral and improper interactions will be generated
50
# according to the instructions in "2bead_force_field.lt"