[AMBER] Question regarding compatibility of Temperature replica exchange MD (TREMD) with constant pH MD

From: Pacheco, Sayuri <sayuri.pacheco.987.my.csun.edu>
Date: Fri, 3 May 2019 14:48:35 -0400


I want to set up a set of temperature replica simulations at pH 1.0 and a
separate set of temperature replica simulations at pH7.0. For example, at
pH 1.0 I would like to run replicas from 100K to 900K at 100K increments
and I would like to use the same temperatures at pH7.0. Is it possible to
have constant pH on while performing TREMD?

Thank you for your help,
*Sayuri Pacheco*
B.S Biochemistry
California State University Northridge, 2018
Research Scholar at the University of Pittsburgh
*sap179.pitt.edu <sap179.pitt.edu>*
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Received on Fri May 03 2019 - 12:00:01 PDT
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