[gmx-users] Replica exchange: exchanging pressures
Ramon Crehuet Simon
ramon.crehuet at iqac.csic.es
Sun Mar 26 22:32:53 CEST 2017
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:
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?
Thanks in advance,
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