[gmx-users] Volume-Temperature Replica Exchange

Daniel Kozuch dan.kozuch at gmail.com
Fri Dec 22 00:24:12 CET 2017


I am performing constant pressure replica exchange across a phase
transition, and as one might expect the associated change in volume is
causing exchange issues and many of my replicas are not efficiently
crossing the phase transition.

I noticed some papers that claim volume-temperature replica exchange
(VTREMD) can help solve this issue (https://doi.org/10.1063/1.1652015 and
https://doi.org/10.1016/j.cpc.2014.11.021). The main idea is to have a grid
of replicas in volume-temperature space that can exchange. Dietmar Paschek
published a code some time ago for performing VTREMD with GROMACS 3, but I
have not seen any recent activity.

My question: is there an easy way of implementing VTREMD with recent
versions of GROMACS? If not, is there a better way of tackling this issue?

Best regards,
Dan Kozuch

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