[gmx-users] Restart Arbitrary Frame & Thermostat.

Johnny Lu johnny.lu128 at gmail.com
Fri Sep 19 18:39:15 CEST 2014


If I change ensemble (say, from NVT to NPT) but use the same
thermostat/barostat, will the internal variables of the thermostat/barostat
stays the same (like how many step later to couple the system to

If I want to continue from a particular saved frame of the simulation
(saved x,v,F, energy but not cpt file), and change the ensemble, is grompp
<http://www.gromacs.org/Documentation/Gromacs_Utilities/grompp> the only
way to go? Can I make grompp to number the cpt files that it saves (like
part0001.cpt, part0002.cpt...) ?

Sorry for being nitpicky.

Thanks again.

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