Re: [AMBER] Gas phase Simulations

From: Kolattukudy P. Santo <>
Date: Wed, 21 Jul 2021 13:38:19 -0400

Thanks David again, for the useful comments.

On Wed, 21 Jul 2021 at 09:57, David A Case <> wrote:

> On Tue, Jul 20, 2021, Kolattukudy P. Santo wrote:
> >I have periodic bcs and ntp=1, then the system should relax to solid
> phase.
> Your email subject said "gas phase simulation", so I was replying to that.
> You can indeed do crystal simulations, but "relax[ing] to the solid phase"
> is something I've not seen. For sure, start a first simulation with atomic
> coordinates near what you expect the final result to be, to get experience
> about what to expect.
> I expect it will be extremely tricky to get an ntp=1 simulation to go from
> a
> gas-phase volume to a solid-phase volume. (Put in other words, I don't
> think current codes can do it, but I've never tried myself.)
> ...dac
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Best Regards
KP Santo
Dr. Kolattukudy P.  Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
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Received on Wed Jul 21 2021 - 11:00:02 PDT
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