diff test-data/topol.top @ 13:da8753545526 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:40:59 +0000
parents a97dcfc23b4b
children
line wrap: on
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--- a/test-data/topol.top	Thu Aug 19 15:42:54 2021 +0000
+++ b/test-data/topol.top	Wed Sep 29 07:40:59 2021 +0000
@@ -1,17 +1,17 @@
 ;
 ;	File 'topol.top' was generated
-;	By user: unknown (1000)
-;	On host: simon-notebook
-;	At date: Tue May 12 12:59:21 2020
+;	By user: unknown (1001)
+;	On host: fv-az99-468
+;	At date: Mon Jun  7 09:15:15 2021
 ;
 ;	This is a standalone topology file
 ;
 ;	Created by:
-;	                    :-) GROMACS - gmx pdb2gmx, 2019.1 (-:
+;	                :-) GROMACS - gmx pdb2gmx, 2021.1-MODIFIED (-:
 ;	
-;	Executable:   /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx
-;	Data prefix:  /home/simon/miniconda3/envs/__gromacs@2019.1
-;	Working dir:  /tmp/tmpg0ncnt9q/job_working_directory/000/10/working
+;	Executable:   /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx
+;	Data prefix:  /home/runner/miniconda3/envs/__gromacs@2021.1
+;	Working dir:  /tmp/tmpc3_9dc8m/job_working_directory/000/27/working
 ;	Command line:
 ;	  gmx pdb2gmx -f ./pdb_input.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh -merge all
 ;	Force field was read from the standard GROMACS share directory.