AMBER Archive (2009)

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

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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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• Previous message: Alan: "Re: [AMBER] Warning: No sp2 improper torsion term for"
• In reply to: David A. Case: "Re: [AMBER] What is the parallel efficiency of amber10"
• Next in thread: David A. Case: "Re: [AMBER] Can we define +1 or -1 charge for an organic drug using GAFF?"
• Next in thread: Gustavo Seabra: "Re: [AMBER] What is the parallel efficiency of amber10"
• Reply: David A. Case: "Re: [AMBER] Can we define +1 or -1 charge for an organic drug using GAFF?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]