[gmx-users] Restart Arbitrary Frame & Thermostat.

[Mark Abraham]

On Fri, Sep 19, 2014 at 6:39 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> Hi.
>
> 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
> thermostat)?
>

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?

Mark


> Sorry for being nitpicky.
>
> Thanks again.
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