On 12/6/12 5:46 AM, Kavyashree M wrote:
Sir,
I also have come across several papers where they have done
single simulations but in recent days most of them perform
multiple trajectories for shorter period. But I am not clear how
can multiple trajectories for shorter period of time compensate
for single extended time simulation.
See my previous post. Several trajectories, starting from independent
conditions (at least random velocities if not different configurations) lead to
much better sampling, and if they converge to reinforce the argument you are
making, the case is vastly stronger than if one simulation happens to produce
some interesting result. Just because you can do something once doesn't
necessarily make it true :)
-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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