On Thu, Nov 17, 2022, Hocine EL KHAOUDI ENYOURY via AMBER wrote:
>
>Im performing an MD equilibration of a protein and I got the following
>problem. I’m heating gradually my system (5K each 100000 steps) using a
>Langevin thermostat, in the NVT ensemble. When I plot my data to check the
>properties, I see that my potential energy and pressure don’t increase
>linearly as other properties like kinetic energies. Is that normal? Would
>you have any suggestion?
The resolution of your tiff file is really very poor, but it looks like
the pressure has a jump someplace in the middle, as though you changed from
NVT to NpT at that point. Is that possible? I don't see anything obviously
wrong with what you report, but this is exceptionally slow heating, compared
to usual protocols.
....good luck....dac
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Received on Fri Nov 18 2022 - 08:30:02 PST
