[gmx-users] REMD Simulation

Mark Abraham mark.j.abraham at gmail.com
Tue Apr 17 08:20:21 CEST 2018


On Mon, Apr 16, 2018 at 10:21 AM ISHRAT JAHAN <jishrat17 at gmail.com> wrote:

> Dear all,
> I am trying to do REMD simulation in different cosolvents. I have generated
> temperatures using temperature genrating tools but it gives different
> number of temperatures in different solvents with exchange probability of
> 0.25. Is it fair to do remd with different replicas?

Sure. But first you should understand why the number of degrees of freedom
in the system are relevant for affecting the temperature spacing required
for constant exchange probability. See, among other references
https://pubs.acs.org/doi/abs/10.1021/ct800016r (shameless self-plug...)

> In what way it will
> effect the results?

What results are you seeking? Why would the number of replicas be a
relevant parameter determining the result?


> Thankyou
> --
> Ishrat Jahan
> Research Scholar
> Department Of Chemistry
> A.M.U Aligarh
> --
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