Mercurial > repos > chemteam > gmx_check
view test-data/posres.itp @ 1:9ad99037117b draft default tip
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author | chemteam |
---|---|
date | Mon, 24 Oct 2022 22:34:11 +0000 |
parents | 26467f738ed4 |
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