[gmx-users] Use NVT to mimic NVE

Johnny Lu johnny.lu128 at gmail.com
Fri Oct 10 20:53:26 CEST 2014

seems to be a good idea, as the "canonical sampling through velocity
rescaling" paper by G.Bussi said.


On Fri, Oct 10, 2014 at 1:41 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.

More information about the gromacs.org_gmx-users mailing list