[gmx-users] pressure after NPT

ibrahim khalil ibrahim.khalil.chem at gmail.com
Thu Aug 21 22:22:32 CEST 2014

dear gromacs users, I am simulating Carbon nanotubes in water. I did the
NPT simulation with a reference pressure of 1 bar.

When I do an NPT simulation for about 100 ps, the system shows an average
pressure of 1.4 bar. So i thought a longer NPT simulation would give me a
better average pressure. But when i did an NPT for 200ps, the average
pressure was increased to 1.85 bar.

what can I do to improve my average pressure conditions?

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