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

[Mark Abraham]

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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