Thank you !
2012/11/19 David A Case <case.biomaps.rutgers.edu>:
> 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 Tue Nov 20 2012 - 17:00:01 PST
