[gmx-users] Strong egative energy drift (losing energy) in explicit water AMBER protein simulation
devicerandom at gmail.com
Thu Jun 14 10:06:48 CEST 2012
Ok, I tried some of your suggestions and the Coulomb-SR energies still
fall down very quickly.
I wonder if:
On 13/06/12 16:59, Justin A. Lemkul wrote:
> 4. What happens when you use the Andersen thermostat? That's not
> implemented yet for CPU calculations (though it was recently pushed into
> the 4.6 development branch). Your comment regarding GPU is fine, but I
> would think grompp would complain.
maybe mdrun *tries* to use Andersen but since it's not fully implemented
for CPUs it makes odd artefacts?
Massimo Sandal, Ph.D.
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