Re: [AMBER] Equilibriation input file for TI

From: David A Case <david.case.rutgers.edu>
Date: Fri, 6 Dec 2019 08:28:04 -0500

On Thu, Dec 05, 2019, Debarati DasGupta wrote:
>
>Any suggestions on what should be the taup value set to ?

I suggest using the Monte Carlo barostat (barostat=2) instead.

...dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 06 2019 - 05:30:02 PST
Custom Search