[AMBER] NPT density equilibration

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Wed, 8 Jan 2020 20:43:00 +0000

Hi everyone,

Does the density look equilibrated?
This is after 20000 steps of SD (minimization), followed by 0 to 30K gradual heating over 1ns, then 1 ns of NVT at 300K, finally 5ns of NPT equilibration. For pressure scaling I have used MC barostat, and for my heating and equilibration steps I have used ntt =3 ( Langevin thermostat) with gamma_ln = 3. Thanks


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Received on Wed Jan 08 2020 - 13:00:02 PST
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