Mercurial > repos > chemteam > gmx_restraints

diff test-data/posre_cl.itp @ 6:759d3d759de0 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 16:52:46 +0000
parents 026b682792f1
children
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--- a/test-data/posre_cl.itp	Fri May 08 11:27:24 2020 +0000
+++ b/test-data/posre_cl.itp	Wed May 20 16:52:46 2020 +0000
@@ -1,12 +1,5 @@
-; position restraints for CL of LYSOZYME in water
 
 [ position_restraints ]
 ;  i funct       fcx        fcy        fcz
-38369    1        500        600        700
-38370    1        500        600        700
-38371    1        500        600        700
-38372    1        500        600        700
-38373    1        500        600        700
-38374    1        500        600        700
-38375    1        500        600        700
-38376    1        500        600        700
+  93    1        500        600        700
+  94    1        500        600        700