Re: [AMBER] Gas phase Simulations

From: David A Case <>
Date: Wed, 21 Jul 2021 09:57:07 -0400

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.)


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Received on Wed Jul 21 2021 - 07:00:02 PDT
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