[gmx-users] Script for looping n simulations

[Neena Susan Eappen]

Thank you Justin, just sharing the sample script here:
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#!/bin/bash
for i in {1..n}
do j=$((i+1))
gmx grompp -f nvt.mdp -c em${i}.gro -r em${i}.gro -p topol.top -o nvt${j}.tpr
gmx mdrun -deffnm nvt${j}
gmx grompp -f md.mdp -c nvt${j}.gro -t nvt${j}.cpt -p topol.top -o md${j}.tpr
gmx mdrun -deffnm md${j}
done
----------------------
Question: Now that I have n .edr files, is there a script I can write to extract say potential energy from these n files?

Thank you for your time and knowledge,
Neena


________________________________
From: Neena Susan Eappen
Sent: Saturday, February 15, 2020 4:44 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: [gmx-users] Script for looping n simulations

Hello gromacs users,

I was wondering how to write a script to repeat a simulation (equilibration and production) n times, with each cycle starting with structure from the end of previous cycle.

Many thanks,
Neena