Thanks Jason. Sorry I was not quite clear in with my question. Basically
what I want is an enthalpy estimate of a solute molecule that is surrounded
by a box of water molecules. I am studying an isomerization reaction and I
have some information from umbrella sampling (potential of mean force) but I
would like to get some enthalpy information that includes solute interaction
with water to complement my analysis.
Lekpa
On Wed, Aug 25, 2010 at 2:40 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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 - 14:00:05 PDT
