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
simulation.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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