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start.sh

Heikki Mikkolainen, 08/30/2016 06:37 PM

 
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#!/bin/bash
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traj=test.xtc
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index=index.ndx
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topol=topol.tpr
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out=msd.xvg
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mol=diff.xvg
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#gmxbin=../gromacs-2016_build/bin/gmx
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gmxbin=gmx
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echo "POPC Membrane" | $gmxbin msd -lateral z -f $traj -n $index -s $topol -o $out -rmcomm -mol $mol