[gmx-users] Use NVT to mimic NVE

[Mark Abraham]

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 ?
>

Not if your observable is the total energy. But for most interesting
observables, this is more than fine.


> 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 ?
>

Probably nobody knows :-) Thermodynamic ensemble differences disappear as
the system becomes large. But quantifying that from converged ensembles for
a given observable is work.

Mark


> Thank you.
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