[gmx-developers] REST2 swapping/exchange implementation in GROMACS

shivangi nangia shivangi.nangia at gmail.com
Tue Aug 23 20:34:19 CEST 2016


I have a question regarding implementing REST2 in GROMACS as suggested in: (
On easy implementation of a variant of the replica exchange with solute
tempering in GROMACS, J Comput Chem. 32, 1228-1234, 2010).

How does the gromacs machinery know how to carry out the exchange/swapping?

the -replex probably will generate copies of the system at higher
temperature which I do not want.

Kindly reply.

Thanks in advance.

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