You might consider AMD (accelerated MD) or GAMD (gaussian accelerated MD).
For a system of this size, those should be very feasible.
On Wed, Nov 7, 2018 at 7:24 AM Zhonghua Xia <
zhonghua.xia.helmholtz-muenchen.de> wrote:
> Dear all,
>
> I want to do T-REMD on my protein (88 AA, 1438 atoms) with TIP3P water box
> (5938 water molecules), as well as a counterion Cl-. I learn from the
> tutorial that the number of replicas should be equal to the square root of
> the total number of atoms. In my case, about 120 replicas…
>
> Any help appreciated! My purpose is certainly to enhance sampling.
>
> Kind regards,
> Zhonghua_______________________________________________
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Received on Wed Nov 07 2018 - 15:00:03 PST
