[gmx-users] Restart Arbitrary Frame & Thermostat.
mark.j.abraham at gmail.com
Fri Sep 19 19:04:42 CEST 2014
On Fri, Sep 19, 2014 at 6:39 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> 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
I don't know what you're asking. nstpcouple and nsttcouple act
independently, though in practice there are restrictions.
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?
If you haven't got a checkpoint for that time, then grompp is your only
friend for starting there.
Can I make grompp to number the cpt files that it saves (like
> part0001.cpt, part0002.cpt...) ?
grompp doesn't write checkpoint files. Do you want mdrun -cpnum?
> Sorry for being nitpicky.
> Thanks again.
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