AMBER: How are water molecules at cutoff being treated?

From: Li Su <>
Date: Tue, 16 Jan 2007 17:48:47 -0500

Sorry to bother.
I am wondering how amber is treating water molecules in the direct space
when using PME in the case that some atoms are within cutoff and some atoms
are out of cutoff and when calculatiing cutoff whether it is done based on
atom-atom sense or using the center( if so,mass center or geometric center?)
of the water.
 Thank you for your answer in advance!


Li Su

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Received on Wed Jan 17 2007 - 06:08:35 PST
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