Nilesh Dhumal wrote:
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.
http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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