RESP is the charge model used to derive the charges in the Amber force fields. However, deriving the RESP charges involves more steps. AM1-BCC applies a correction over the AM1 charges to emulate the RESP charges, which is pretty accurate and much faster to obtain.
As to your choice, that depends a lot on what you you are trying to do, how crucial are those charges for your system, how much time you want to spend on this, etc… Only you can decide.
—
Gustavo Seabra.
> Em 15 de jun de 2016, à(s) 15:10, Atila Petrosian <atila.petrosian.gmail.com> escreveu:
>
> Dear Amber users,
>
> I want to use antechamber for my ligand.
>
> My ligand has NH- group (negative charge). Which of charge methods are
>
> appropriate for this ligand? RESP or AM1-BCC?
>
> Any help will highly be appreciated.
>
> Best,
> Atila
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Received on Wed Jun 15 2016 - 12:00:02 PDT
