[gmx-users] Strong egative energy drift (losing energy) in explicit water AMBER protein simulation

[ms]

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.
http://devicerandom.org