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
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