diff test-data/posres.itp @ 0:644ca8dfdf28 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 177cab098ac548bfdecba9d9f04614aec5f6c618
author chemteam
date Thu, 04 Oct 2018 17:39:10 -0400
parents
children 4da9ee404eab
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/posres.itp	Thu Oct 04 17:39:10 2018 -0400
@@ -0,0 +1,1008 @@
+; 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
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