Thanks David,
I have periodic bcs and ntp=1, then the system should relax to solid phase.
Santo
On Tue, 20 Jul 2021 at 21:07, David A Case <dacase.chem.rutgers.edu> wrote:
> 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
> >http://ambermd.org/tutorials/advanced/tutorial27/pet.htm ?
> >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.
>
> ....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
USA
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Received on Tue Jul 20 2021 - 19:00:03 PDT
