[gmx-users] Partial Charges PM3 ?
mcharend at sbcglobal.net
Thu Aug 31 17:28:18 CEST 2006
I would appreciate an opinion on this. Is it acceptable to caluclate partial charges using a semi-empirical method (PM3) for topologies obtained frmo PRODRG? Is there any vital information that gets missed or skewed by doing this? I have noticed that some QM/MM strategies will use semi-empirical methods for the QM side of the analysis and so was wondering if the same rationale can be applied to the caluclation of partial charges, or is this an apples to oranges type of comparison?
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