[AMBER] FW: NPT density equilibration

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Wed, 8 Jan 2020 20:44:41 +0000

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From: Debarati DasGupta<mailto:debarati_dasgupta.hotmail.com>
Sent: Wednesday, January 8, 2020 3:43 PM
To: amber.ambermd.org<mailto:amber.ambermd.org>
Subject: NPT density equilibration

Heating is 0 to 300K ..( please ignore previous message, was a typo error)

Hi everyone,

Does the density look equilibrated?
This is after 20000 steps of SD (minimization), followed by 0 to 300K 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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