[gmx-users] Volume-Temperature Replica Exchange

Mark Abraham mark.j.abraham at gmail.com
Fri Dec 22 11:22:49 CET 2017


There's currently no support for any kind of control variables for replica
exchange in more than one dimension.


On Fri, Dec 22, 2017, 10:24 AM Daniel Kozuch <dan.kozuch at gmail.com> wrote:

> Hello,
> 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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