On Mon, Nov 22, 2010, setyanto md wrote:
>
> What should I do to change H2O with D20 box ?
As Adrian noted recently, all equilibrium properties of H2O are the same as
D2O (in classical statistical mechanics). So think hard about what you want
to learn.
To get equilibrium isotope-dependent properties, you would need to
run path-integral dynamics, with a flexible water potential that was
parameterized with this sort of calculation in mind; qSPC-fw is probably
the simplest example, which may (or may not) be accurate enough for your
needs.
To get dynamic isotope-dependent properties, you would need something
like centroid dynamics (or perhaps an initial value semiclassical
representation).
All these option are described in the Amber Users' Manual, but please note
that they are new and very advanced. Be sure to read the literature carefully
before embarking on any serious studies along these lines.
...dac
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Received on Sun Nov 21 2010 - 18:30:03 PST
