view test-data/posres.itp @ 21:ea2287ee360b draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:46:53 +0000
parents 4da9ee404eab
children
line wrap: on
line source

; In this topology include file, you will find position restraint
; entries for all the heavy atoms in your original pdb file.
; This means that all the protons which were added by pdb2gmx are
; not restrained.

[ position_restraints ]
; atom  type      fx      fy      fz
     1     1  1000  1000  1000
     5     1  1000  1000  1000
     7     1  1000  1000  1000
    10     1  1000  1000  1000
    13     1  1000  1000  1000
    16     1  1000  1000  1000
    19     1  1000  1000  1000
    23     1  1000  1000  1000
    24     1  1000  1000  1000
    25     1  1000  1000  1000
    27     1  1000  1000  1000
    29     1  1000  1000  1000
    31     1  1000  1000  1000
    35     1  1000  1000  1000
    39     1  1000  1000  1000
    40     1  1000  1000  1000
    41     1  1000  1000  1000
    43     1  1000  1000  1000
    45     1  1000  1000  1000
    48     1  1000  1000  1000
    49     1  1000  1000  1000
    51     1  1000  1000  1000
    53     1  1000  1000  1000
    55     1  1000  1000  1000
    57     1  1000  1000  1000
    59     1  1000  1000  1000
    60     1  1000  1000  1000
    61     1  1000  1000  1000
    63     1  1000  1000  1000
    66     1  1000  1000  1000
    67     1  1000  1000  1000
    68     1  1000  1000  1000
    70     1  1000  1000  1000
    72     1  1000  1000  1000
    75     1  1000  1000  1000
    78     1  1000  1000  1000
    81     1  1000  1000  1000
    83     1  1000  1000  1000
    84     1  1000  1000  1000
    87     1  1000  1000  1000
    90     1  1000  1000  1000
    91     1  1000  1000  1000
    92     1  1000  1000  1000