[gmx-users] Restart Arbitrary Frame & Thermostat.

[Johnny Lu]

Sorry for not being clear about the question.

1. If I start with NVT with thermostat A, and then continue with NPT with
thermostat A, and barostat B, will the internal variables of thermostat A
stays the same, upon transitioning from the NVT ensemble to NPT ensemble?
2. If I start with a NPT ensemble with thermostat A and barostat B with
timestep 1 fs, and then continue with a NPT ensemble with thermostat A,
barostat B, and timestep 0.5 fs, will the internal varaibles of thermostat
A and barostat B stays the same?

Yes, the -cpnum will help a lot. Guess I will try that in next phase of the
simulation. Thanks.

On Fri, Sep 19, 2014 at 1:04 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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.
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>