[AMBER] Gradual heating: Linear response pressure?

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From: Hocine EL KHAOUDI ENYOURY via AMBER <amber.ambermd.org>
Date: Thu, 17 Nov 2022 09:49:12 +0000

Dear all,

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?

[cid:5A4704A6D56E46189701EFFA9222B3D5]

Best regards,

Hocine

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Received on Thu Nov 17 2022 - 02:00:02 PST