No, Sir. I restarted from the equilibrated system. I read the velocity from
the equilibrated file where I used Langevin (ntt=3).
*Note:* The temperature of the system through the simulation looks fine.
RMS fluctuation in the out file is very low and well within 300K range.
I was also wondering about how it worked. Please help if possible. I could
have restarted the simulation but the system has been running for 2 months
now and I do not want to waste the data without knowing that the simulation
is actually wrong.
Thank you
On Wed, Jul 15, 2020 at 1:42 AM Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> On Tue, Jul 14, 2020 at 12:39 PM David A Case <david.case.rutgers.edu>
> wrote:
>
> > On Tue, Jul 14, 2020, Jorden Cabal wrote:
> >
> > >Unfortunately and by mistake, I forgot to use temperature regulating
> > >parameters during starting simulations. Heating and equilibration are
> > fine.
> >
>
> did you leave out the T regulation during all of the simulations? Heating
> should not have worked without a thermostat.
>
>
> > >I have checked the out file where parameters are detailed and see no
> line
> > >describing temperature, but when I see the RMS fluctuation in
> temperature,
> > >it is maintained almost constant. I was wondering what value of ntt is
> > >taken by default.
> >
> > The default value for ntt is zero. This should be in the manual, but is
> > not. Check for drift in your temperature: is it staying constant enough
> > (for goverment work)?
> >
> > ...good luck....dac
> >
> >
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Received on Tue Jul 14 2020 - 20:30:03 PDT
