Hello, I am calculating the velocity autocorrelation function for my system. I have to calculate the g_velacc for 5 different groups within system. I have made the index file.
I have also written .sh script g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o h20-vac.xvg 24 g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o h21-vac.xvg 25 g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o h24-vac.xvg 26 How can I select the group. In the above script 24, 25, 26 are the group numbers in index file. I am using Gromacs 4.0.7 version. Thanks Nilesh
vac.pdf
Description: Adobe PDF document
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