On Fri, Dec 02, 2011, Thomas Evangelidis wrote:
>
> So if I want to use the GAFF with my own partial charges there is no need
> to constrain the net charge of subsets of atoms to certain values, the only
> requirement is the total charge of the ligand to sum up to an integer value
> (zero in my case), right?
Yes....dac
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Received on Fri Dec 02 2011 - 13:00:02 PST
