From: Luca Bellucci (bellucci14_at_unisi.it)
Date: Mon Aug 28 2006 - 04:10:45 CDT
In order to obtain partial atomic charge in CHARMM potential. Sometime is
"impossible" to perform the Dr. MacKerell's procedure in reasonable times.
Complex molecules or a lot of molecule do not allow this type of approach.
Is there a simple method or article that explain how to do this?
Can I use only Mulliken charge of the molecule without water (first
approximation charge) ?
Thank you very much for any help and information.
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