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mkjensen / barriers

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Integrate the GROMACS Bash scripts #3

Open mkjensen opened 12 years ago

mkjensen commented 12 years ago

Integrate the Bash scripts used for communicating with GROMACS. Ideally, no Bash scripts should exist, and the user should provide a PDB file, a TOP file, and MDP files for energy evaluation and energy optimization.

gmongell commented 10 years ago

Hi Martin, after a bit of googling GROMACS and bash scripting, I came across your git page. I'm wondering how much time you've spent on bash scripting with GROMACS. I've worked on things like submitting and analyzing lots of jobs -- performing trjconv and g_density etc on many files in different job folders -- however the next step is to plot these. Have you written any gnu plot codes for GROMACS?

mkjensen commented 10 years ago

The scripts I wrote are already included in the repository. As far as I remember, I did not use Gnuplot but there may be a few plots created using R. I can recommend the GROMACS mailing lists which helped me getting started.