Dear All,
Could you mind to let me know if it is possible to use GAFF to define parameters for a charged organic drugs?, if yes, how can we define the net charge of the drug is +1 to represent a protonated NH2 functional group or -1 charge for a COO- functional group?
Best regards & thanks,
Cat
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Received on Tue Jun 09 2009 - 01:11:09 PDT
