12 December 2018 0 9K Report

I want to make shell script for calculating rdf. I want to make a lot of rdf.xvg files for each time step. Here's my approach.

#!/bin/bash

for i in $(seq 1.1 .01 30.0)

do

echo -e "OH2\nOH2\n" | gmx rdf -f *.trr -s *.tpr -n *.ndx -o *.xvg -b $i -e $i+0.1

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