[AMBER] single longer simulation Vs multiple shorter simulation

From: Bala subramanian <bala.biophysics.gmail.com>
Date: Fri, 2 Dec 2011 08:18:38 +0100

Amber users,
I would like to know the merit and demerit of doing a multiple short
simulations instead of a single longer simulation.

I am working on protein complex which is known to undergo significant
conformational changes in complex form. So we expect the changes to happen
in longer time scale and decided to do longer simulations (NPT ensemble
with langevin coupling). However i would like to know if there is any
advantage of doing multiple shorter simulations in such cases.

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Received on Thu Dec 01 2011 - 23:30:03 PST
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