[gmx-developers] Elaboration of the error message "Replica exchange is only supported by dynamical simulations"
go2432 at wayne.edu
Thu Jun 7 17:10:03 CEST 2018
Dear GMX-Dev Mailing List:
I am interested in adding parallel tempering to a Monte Carlo simulation engine known as GOMC. Naturally, I am using the GROMACS implementation as a guide. However, GOMC is not an MD engine, so I was concerned when I read the error message noted in the subject of the email, found in repl_ex.cpp. My question is twofold:
1. Would a MC simulation, where moves are randomly chosen and accepted according to Metropolis criterion, be considered random integration?
2. Is there something theoretical that disqualifies random integrators from parallel tempering, or are they simply not supported by GROMACS at this time?
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