[gmx-users] Wrong pressure with rigid water
das.sudip37 at gmail.com
Mon Nov 14 17:21:10 CET 2016
I am simulating a protein in water with GROMOS96 force field (gromos54a7)
and SPC/E water model. After minimization followed by NVT equilibration, I
performed 2ns of NPT equilibration. From the converged box length I have
taken the average value and set the box length (in npt_equilibrium.gro
file) to that value and used this for NVT production run.
In the production run, temperature, potential and total energies are
reasonable, whereas the pressure is behaving weirdly. I have started the
NVT production run with 1 bar pressure.
NVT production run with flexible water (define = -DFLEXIBLE): P = 1 to 5 bar
NVT production run with rigid water: P = 750 to 780 bar
Did anyone encountered this kind of problem? I would appreciate your kind
help in resolving this.
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