Re: [AMBER] Charge parameters in GAFF

From: David A Case <>
Date: Tue, 9 Jun 2020 08:00:34 -0400

On Tue, Jun 09, 2020, Lorenzo Gontrani wrote:

>> Where can I find the charge parameters for the Generalized Amber Force
>> Field?

> the charges are normally calculated using ab initio
>calculations for the ligands (using RESP, CHelpG etc) or semiempirical, for
>too big systems they can be estimated with methods like Gasteiger-Marsili
>(provided by antechamber)

Just a small update: RESP charges (for ab initio) and AM1-BCC (for
semiempirical) are the charge models that are recommended for GAFF. The
former is generally preferred if feasible.

A tutorial explaining the process is here:


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Received on Tue Jun 09 2020 - 05:30:03 PDT
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