[gmx-users] pressure of NPT simulation after NVT simulation

ibrahim khalil ibrahim.khalil.chem at gmail.com
Mon Aug 4 17:14:49 CEST 2014

Dear gromacs users, I am preparing my system for a production run and I am
doing the NPT equilibration part. I am facing some problems and I have a
couple of questions regarding this.

1. I minimized my system energy to around 3 kJ/mol. Is it sufficiently low?

2. I did the NVT equilibration part and made my system temperature around
300K. but whenever i try to do NPT equilibration, the system blows up. Then
I skipped my NPT equilibration and did my main simulation. When i checked
the pressure of the system, I found there was a huge initial pressure of
about 8000 bar. what can i do about it? Should I look for errors in NVT
equilibration or my NPT equilibration?

3. Should the final pressure of the NVT equilibration match the initial
pressure of the NPT equilibration?

Thanks in advance.

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