[gmx-users] Restarting a run

Shyno Mathew sm3334 at columbia.edu
Wed May 23 22:26:48 CEST 2012

Dear Gromacs users,

I have question about restarts
First I did 50 ns (time step 2fs, total steps 25*10^6) run for my system.
Then to extend the run to another 50 ns, I used the following method, :
tpbconv_dp -s equil_01.tpr -nsteps 50000000 -o equil_02.tpr

Since I am doing a mutation study, I have multiple runs to analyze. What I
have noticed is, that some of the runs didn't complete, so to achieve
completion should I use the same step as above, but with new .tpr file
name, for eg:
tpbconv_dp -s equil_02.tpr -nsteps 50000000 -o equil_03.tpr

Thanks in advance,

Shyno Mathew
PhD student
Department of Chemical Engineering
Columbia University
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