Dear experts,
I used vtwv=-1 in order to have velocity information in my trajectory file in my md input file.
Once finish with simulation I wanted to select frames from trajectory files.
I did as below:
ptraj abc.top << EOF
trajin ../traj-waters/waters1445-MD001-run01.traj 1 200 10
trajin ../traj-waters/waters1445-MD001-run02.traj 1 200 10
unwrap :1-1445
center :1-1445
trajout md-water.center.reimage.set01.traj cdf
EOF
Once finish I tried to use script as in
http://jswails.wikidot.com/helpful-scripts#toc17, suggested by Jason to extract velocities, but I get all zero values.
If I extract velocities using trajectories before selecting I do get the values for velocity.
What is the could be to incorporate the velocities into the selected trajectories as well?
Regards
Vijay
Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
vjramana.gmail.com
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Received on Thu Jan 17 2013 - 06:00:02 PST
