2
# LAMMPS supports a large number of force-field styles. We must select
3
# which ones we need. This information belongs in the "In Init" section (and
4
# (you can specify it anywhere in your LT files, multiple times if you like).
5
# If different molecules use different force-field styles, you can use hybrid
6
# styles. (In this example the molecules share the same pair_style.)
8
write_once("In Init") {
15
# If you have charged molecules immersed in a salty implicit
16
# solvent, you might try something like this this instead:
17
# pair_style lj/cut/coul/debye 0.1 9.0
18
pair_modify mix arithmetic
20
special_bonds lj 0.0 0.0 0.0
24
write_once("Data Boundary") {
38
polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis
39
polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
43
####################### Notes: #########################
45
# In this example we deleted solvent and wall molecule objects.
46
# You can also delete a monomer inside the polymer. To do that use:
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# delete polymer/monomers[6]
48
# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
49
# from existing molecules. For example to delete an atom in the middle
50
# of the polymer try this. (Bonds and other interactions will also be removed.)
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# delete polymer/monomers[6]/CA
52
# To delete a bond, try this
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# Note: This will not delete the angular interactions. Delete them manually
55
# Note: In both cases the two molecule fragments will keep the same mol counter.