On Mon, Nov 19, 2012, Liu Denis wrote:
> When I mix Glycam and gaff in a small molecule, the charge of the
> whole molecule is not zero, does it matter?
Yes...you need to have a correct total charge. Mixing force fields in the
same molecule is even more tricky than having mixed force fields for different
molecules. You need some way to estimate a consistent set of atomic charges.
....dac
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Received on Mon Nov 19 2012 - 05:00:02 PST
