[gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

[Soham Sarkar]

Thanks for reply.. but what is the actual pressure of the system? You
mentioned it as the instantaneous pressure

On Sat, 19 May 2018, 6:03 pm Mark Abraham, <mark.j.abraham at gmail.com> wrote:

> Hi,
>
> This is normal for instantaneous measurements of pressure. See
> http://www.gromacs.org/Documentation/Terminology/Pressure
>
> Mark
>
> On Sat, May 19, 2018, 13:04 Soham Sarkar <soham9038 at gmail.com> wrote:
>
> >  Dear All,
> > I have a small system including a 4 residue peptide. I have chosen 8
> > temperature windows for doing REMD simulation of this system. After the
> > temperature convergence of the 8 systems in the 1st stage of
> equillibration
> > run, the obtained pressure are quite absurd, which is not change that
> much
> > after the 2nd stage of production run. I want to know whether this type
> of
> > pressure range is ok for a system or not? Should I carry out analysis in
> > this pressure range? As in normal md simulation there is a pressure
> > convergence step which takes the system to the desired pressure. This
> type
> > of step is not there in the REMD simulation.
> > The pressure and temperature of this system after 1st stage of
> > equillibration of 10ns are as follows
> > Temperature(K) Pressure(Bar)
> > 350.112              -28.4761
> > 369.218             262.054
> > 389.201              592.84
> > 410.074             946.021
> > 429.12               1273.92
> > 448.873              1628.61
> > 469.438              2005.04
> > 490.272              2392.50
> >
> >
> > --
> > SOHAM SARKAR
> > Junior Research Fellow
> > Department of Chemistry
> > INDIAN INSTITUTE OF TECHNOLOGY BOMBAY
> > --
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