Many thanks Jason and Prof. Case. A quick query here is about the value of
'gamma_In'. Is it safe to set a value of 5 ps^-1 for gamma_In? Is it going
to effect the computational time?
Thanks and regards,
Anu
On Wed, Apr 29, 2015 at 4:31 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> On Wed, Apr 29, 2015, Jason Swails wrote:
> >
> > Note that some people use the Berendsen thermostat with a long coupling
> > constant (e.g., tautp=10) as a way of doing a sort of "corrected" NVE
> > simulation in which the velocity scaling is small enough to (hopefully)
> > minimally impact the simulation while at the same time correcting for
> > potential integration errors by bleeding the extra energy introduced by
> > that (or adding energy lost by that).
>
> Just a note to be careful here. The "floating ice cube" symptom can
> reappear
> when you run long enough with ntt=1. (Previous "cures" for this, that
> involve
> stricter tolerances on Ewald and shake, may no longer work when one is
> approaching 10^9 time steps.)
>
> ....dac
>
>
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Received on Wed Apr 29 2015 - 09:00:04 PDT
