Mercurial > repos > chemteam > gmx_solvate

diff test-data/posre_cl.itp @ 11:27ea4e1a3f95 draft

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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 12:57:49 -0400
parents 645139abefae
children
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--- a/test-data/posre_cl.itp	Fri May 08 07:31:18 2020 -0400
+++ b/test-data/posre_cl.itp	Wed May 20 12:57:49 2020 -0400
@@ -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