Umbrella sampling is something to use when standard MD isn't enough to
sample the important transient states you're looking for along the
coordinate, or if the coordinate is not properly sampled without it. Maybe
SMD is something to use, too. Literature searches help here. It's also a
very broad question -- umbrella sampling is not applicable everywhere. It's
quite dependent on the particular system/application you're attempting.
With such a broad question/topic, I'm sure you'll get plenty of responses,
though.
All the best,
Jason
On Wed, Aug 25, 2010 at 3:39 PM, Lekpa Duukori <duukori.gmail.com> wrote:
> Hi Everyone,
>
> I am thinking of away to get enthalpy estimates from umbrella sampling or
> standard MD and would appreciate any views that people have on this.
>
> Thanks.
>
> Lekpa
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Aug 25 2010 - 14:00:03 PDT
