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

[Mark Abraham]

Hi,

Please do not post questions about how to use GROMACS to the gmx-developers
mailing list, which is for questions about how to write code related to
GROMACS.

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

> 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.

Mark


> Kindly reply.
>
> Thanks in advance.
>
> sxn
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