Hi Amber users,
I have a trajectory mdcrd file for a long simulation that I have run
before. I wanted to used the last snapshot in this simulation as a starting
point for another simulation run. However, as far as I know, trajectory
file don't contain velocity data and hence ptraj will not be able to print
a restart file with velocities. Is this true?
If yes, then the only solution is to heat the system and equilibrate it
once more before the production run. Is this right?
--
Ahmed Taha Ayoub
PhD Student, Theoretical and Computational Chemistry
W4-54, Department of Chemistry
11227 Saskatchewan Drive
University of Alberta
Edmonton, Alberta T6G 2G2
Canada
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Received on Tue Jan 21 2014 - 01:00:02 PST
