Re: tools for Charmm

From: Kenno Vanommeslaeghe (
Date: Thu Feb 20 2014 - 10:16:40 CST

Dear Peter,

For obtaining parameters for organic molecules, our officially supported
course of action is to first submit the molecule to the CGenFF program at , then if necessary refine the model using QM (and/or
experimental) target data following the methodology outlined in the CGenFF
paper and tutorials. For more information, use the links on this page:

It should also be noted that the refinement methodology has been automated
to various degrees in tools such as FFTK and GAAMP. Also relevant:

Best regards,

        Kenno Vanommeslaeghe.

On 02/20/2014 03:39 AM, Peter Reinke wrote:
> Hi all,
> Any suggestions of tools to parameterize molecules with Charmm force field?
> Thanks for your attention,
> Peter

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