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

Soham Sarkar soham9038 at gmail.com
Sat May 19 13:04:17 CEST 2018

 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

Junior Research Fellow
Department of Chemistry

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