[gmx-users] pressure based replica exchange

[Mark Abraham]

On Tue, Dec 10, 2013 at 1:47 PM, Jianguo Li <ljggmx at yahoo.com.sg> wrote:

> Dear All,
>
> Is it possible to do pressure based replica exchange simulations in
> gromacs? Basically I want to do replica exchange simulations for my
> membrane system at different surface tensions. If I just set different
> pressures in the mpd file, then the mdrun will complain "systems are all
> the same, there is nothing to exchange". Is there any other parameters I
> need to set?
>

Yes, the implementation is a bit broken, and requires that one of ref-t or
lambda varies before it even considers the pressure. If you want T constant
and P as the replica control variable, you can can only do that by fooling
the implementation by having T vary in tiny increments.

Mark


>
> Thanks a lot!
>
> Jianguo
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