Mercurial > repos > chemteam > gmx_setup
diff test-data/topol.top @ 14:1d4dd4f908d4 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 07:42:14 +0000 |
| parents | 4da9ee404eab |
| children |
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--- a/test-data/topol.top Mon Nov 23 10:46:34 2020 +0000 +++ b/test-data/topol.top Wed Sep 29 07:42:14 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.