[gmx-users] parameters in *.mdp files
jalemkul at vt.edu
Sun Aug 19 16:09:27 CEST 2012
On 8/19/12 9:29 AM, Shima Arasteh wrote:
> Thanks for your reply.
> Yes, using a better thermostat doesn't mean I have a longer simulation. But, a better thermostat has more ab-initio terms, which I think the calculation of them might be time consuming. That's why I guess I will have a longer simulation ( the time which the computer spends to simulate a system for adjusted time such as 50 ns).
I have never seen an appreciable difference between the performance obtained
with different thermostats. The time taken for coupling algorithms is
negligible compared to the vastly more expensive calculations done during an MD
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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