[gmx-users] Re: Extending a simulation

Shyno Mathew sm3334 at columbia.edu
Wed Apr 18 18:49:24 CEST 2012


Thank you very much for your replies Mark and Justin.
with -deffnm option I can see all the data are written to my previous files.

one final question related to this topic:

tpbconv -s previous.tpr -extend timetoextendby -o next.tpr

Is  the 'timetoextendby' the actual time or 'nsteps'? For example in the
.mdp file I have the time step as 0.002 and I want to extend the simulation
by 50 ns.
so should I put timetoextendby as '50000000' or '25000000'?

Shyno Mathew
PhD student
Department of Chemical Engineering
Columbia University
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