AMBER Archive (2009)
Subject: [AMBER] Can we define +1 or -1 charge for an organic drug using GAFF?
From: Catein Catherine (askamber23_at_hotmail.com)
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,