[AMBER] NVT or NPT in aMD simulations?

From: Michael Shokhen <michael.shokhen.biu.ac.il>
Date: Tue, 2 Nov 2021 09:15:51 +0000

Dear AMBER experts,

In the AMBER tutorial 6.3: Using Accelerated Molecular
Dynamics (aMD) to enhance sampling,
the production MD stage of aMD is conducted under the NVT
ensemble (ntb = 1) but not at constant pressure NPT,
the ensemble usually used in MD simulations of biomolecules.
What was the reason of such a choice?
Is the NPT more correct than NVT for aMD simulations of biomolecules?
Thank you,

Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
email: shokhen.mail.biu.ac.il<https://webmail.biu.ac.il/owa/redir.aspx?C=a160ef9b9a6b4d06992402715d3ee465&URL=mailto%3ashokhen%40mail.biu.ac.il>
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Received on Tue Nov 02 2021 - 02:30:03 PDT
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