[gmx-users] problem in NPT equilibration

soumadwip ghosh soumadwipghosh at gmail.com
Thu Nov 6 14:46:15 CET 2014

Dear Justin,
                    Thank you so much for your suggestion. I did the NPT
equilibration with nxtout=500 and got 1.05 bar pressure along with the
density of the system = 1009 Kg/m3, which is in agreement to the SPC/E
water model. In addition, I got the cell volume fixed at 285 nm3, which is
expected. Now my question is, with the NVT (for 10 ns) step underway,
should I look for point 1 and 2 or do I need to bother about something else
in addition?

                                                       1. cell volume to be
fixed at 285 nm3 and
                                                       2. temperature to be
fixed at 300 K .

I am slightly confused about the observations to be made in order to ensure
proper equilibration after NVT. Please help.


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