AMBER Archive (2009)

Subject: [AMBER] Can we define +1 or -1 charge for an organic drug using GAFF?

From: Catein Catherine (
Date: Mon Jun 08 2009 - 10:16:23 CDT

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,



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