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genprMain Table of Contents |
VERSION 3.1
Thu 28 Feb 2002
| VERSION 3.1 |
genpr produces an include file for a topology containing a list of atom numbers and three force constants for the X, Y and Z direction. A single isotropic force constant may be given on the command line instead of three components.
WARNING: genpr only works for the first molecule. Position restraints are interactions within molecules, therefore they should be included within the correct [ moleculetype ] block in the topology. Since the atom numbers in every moleculetype in the topology start at 1 and the numbers in the input file for genpr number consecutively from 1, genpr will only produce a useful file for the first molecule.
| option | filename | type | description |
|---|---|---|---|
| -f | conf.gro | Input | Generic structure: gro g96 pdb tpr tpb tpa |
| -n | index.ndx | Input, Opt. | Index file |
| -o | posre.itp | Output | Include file for topology |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]X | bool | no | Use dialog box GUI to edit command line options |
| -nice | int | 0 | Set the nicelevel |
| -fc | vector | 1000 1000 1000 | force constants (kJ mol-1 nm-2) |