entropy calcs in mm_pbsa

From: <giulio_at_unimo.it>
Date: Tue 5 Nov 2002 21:21:00 +0100

Dear all,
I am performing free energy calculations using mm_pbsa. In particular, the
entropy component has been calculated for each snapshot of the trajectory, by
setting NM=1.
I noticed that in the sample input file, a distance-dependent dielectric
is used for NM:

DRMS 0.1

Is there any particular reason for this? Or should I use vacuum electrostatics
Is a DRMS of 0.1 enough for "reasonable" estimates?

Thanns for your suggestions...

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Received on Tue Nov 05 2002 - 12:21:00 PST
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