[AMBER] Creating a restart file from a trajectory file

From: Ahmed Ayoub <atayoub.ualberta.ca>
Date: Tue, 21 Jan 2014 01:45:49 -0700

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
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Received on Tue Jan 21 2014 - 01:00:02 PST
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