[gmx-users] Use NVT to mimic NVE

[Johnny Lu]

For dynamics with correct rate and correct fluctuation.

On Sat, Oct 11, 2014 at 8:09 AM, Dr. Vitaly Chaban <vvchaban at gmail.com>
wrote:

> what is it needed for?
>
>
>
> Dr. Vitaly V. Chaban
>
> Виталий Витальевич ЧАБАН
>
>
> On Fri, Oct 10, 2014 at 7:41 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> > Hi.
> >
> > Is it a good idea to mimic NVE by a NVT simulation with a large
> temperature
> > coupling time constant, to reduce the effect of the thermostat ?
> >
> > If I use V-rescale thermostat, what artifacts will the simulation get if
> I
> > use a large coupling time (say, 500 ps) and single precision gromacs ?
> >
> > Thank you.
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