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comparison test-data/topol.top @ 8:14a7bf3e03df draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:41:24 +0000
parents ca6a4740114e
children
comparison
equal deleted inserted replaced
7:642ce5c16ae8 8:14a7bf3e03df
1 ; 1 ;
2 ; File 'topol.top' was generated 2 ; File 'topol.top' was generated
3 ; By user: unknown (1000) 3 ; By user: unknown (1001)
4 ; On host: simon-notebook 4 ; On host: fv-az99-468
5 ; At date: Tue May 12 12:59:21 2020 5 ; At date: Mon Jun 7 09:15:15 2021
6 ; 6 ;
7 ; This is a standalone topology file 7 ; This is a standalone topology file
8 ; 8 ;
9 ; Created by: 9 ; Created by:
10 ; :-) GROMACS - gmx pdb2gmx, 2019.1 (-: 10 ; :-) GROMACS - gmx pdb2gmx, 2021.1-MODIFIED (-:
11 ; 11 ;
12 ; Executable: /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx 12 ; Executable: /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx
13 ; Data prefix: /home/simon/miniconda3/envs/__gromacs@2019.1 13 ; Data prefix: /home/runner/miniconda3/envs/__gromacs@2021.1
14 ; Working dir: /tmp/tmpg0ncnt9q/job_working_directory/000/10/working 14 ; Working dir: /tmp/tmpc3_9dc8m/job_working_directory/000/27/working
15 ; Command line: 15 ; Command line:
16 ; gmx pdb2gmx -f ./pdb_input.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh -merge all 16 ; gmx pdb2gmx -f ./pdb_input.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh -merge all
17 ; Force field was read from the standard GROMACS share directory. 17 ; Force field was read from the standard GROMACS share directory.
18 ; 18 ;
19 19