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

Mark Abraham mark.j.abraham at gmail.com
Wed Aug 24 00:02:10 CEST 2016


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On Tue, Aug 23, 2016 at 8:29 PM shivangi nangia <shivangi.nangia at gmail.com>

> Hello,
> 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).

There's a rather full explanation of what is going on in that paper. I
trust you've read and understood it.

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

The Hamiltonian (ie lambda) differs between replicas.

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

You're assuming replica exchange means temperature REM, which is not what
that paper is talking about.


> Kindly reply.
> Thanks in advance.
> sxn
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