Re: [AMBER] Gas phase Simulations

From: David A Case <>
Date: Tue, 20 Jul 2021 21:06:57 -0400

On Tue, Jul 20, 2021, Kolattukudy P. Santo wrote:

>Is it useful to use ntp=1, ie pressure coupling, in gas phase simulations
>for polymer ( that is without solvent) in the equilibration stage like in
> ?
>Does that make any change over an NVT simulation at the same conditions ?

(a) running constant pressure for a gas-phase simulation indeed makes no
sense: the internal pressure comes mostly from the solvent.

(b) As far as I can see, in the tutorial you cite, the simulations not only
have ntp=0, but they have ntb=0 as well, which is correct: without solvent,
one almost always wants to carry out a non-periodic simulation.


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Received on Tue Jul 20 2021 - 18:30:02 PDT
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