On Tue, Jul 1, 2014 at 9:27 AM, kirtana S <skirtana4.gmail.com> wrote:
> Dear Amber Users,
>
> In my production run simulation which is performed after equilibrating the
> system ntt=3 was used . If I am using nscm 100, Will this alter the
> velocities or affect transport properties.
>
nscm will not affect velocities or transport nearly as much as Langevin
dynamics itself. I was under the impression you needed NVE to get
transport properties, which would be destroyed by the random hits applied
by the Langevin integrator.
For pure NVE MD, COM motion should not accumulate in principle, so I think
nscm=100 would have little to no measurable effect there either.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jul 01 2014 - 18:00:02 PDT
