[gmx-users] Replica exchange: exchanging pressures

Justin Lemkul jalemkul at vt.edu
Sun Mar 26 22:45:30 CEST 2017

On 3/26/17 4:25 PM, Ramon Crehuet Simon wrote:
> Dear all,
> I'd like to run a replica exchange, but instead of exchanging temperatures, I would like to exchange pressures. I know this does not help enhance sampling, but I would like to create several ensembles at different pressures and I want them to mix, as RE does.
> After preparing and equilibrating the system at each pressure, when I try to run RE, Gromacs complains that the systems are identical:
> Fatal error:
> The properties of the 8 systems are all the same, there is nothing to exchange
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> They are not, ref-p and compressibility are different in each md.mdp. Is there a way to tell Gromacs that it should exchange pressures? Or is this simply not implemented?

It's not implemented.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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