← Back to branch summary

~ubuntu-branches/debian/sid/lammps/sid

« back to all changes in this revision

Viewing changes to tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/system.lt

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

Show diffs side-by-side

added added

removed removed

Lines of Context:
tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/system.lt
1
 
import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
2
 
 
3
 
 
4
 
# Periodic boundary conditions:
5
 
write_once("Data Boundary") {
6
 
   0.0  70.00  xlo xhi
7
 
   0.0  70.00  ylo yhi
8
 
   0.0  70.00  zlo zhi
9
 
}
10
 
 
11
 
 
12
 
# The next command generates a cubic lattice with 10.0 Angstroms spacing.
13
 
# This lattice spacing was not chosen carefully.
14
 
# The pressure must be equilibrated later.
15
 
 
16
 
ethylenes = new Ethylene  [7].move(0, 0, 10.0)
17
 
                          [7].move(0, 10.0, 0)
18
 
                          [7].move(10.0, 0, 0)
19