From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Thu Feb 20 2014 - 13:05:13 CST
Yes, CHARMM-GUI does use our CGenFF program in the back-end when it
encounters non-biomolecules. So it does parameter assignment. Though some
people use different terminology, we define parameterization := (parameter
assignment + optimization). CHARMM-GUI does not do optimization.
As an aside, CHARMM-GUI also has a unique and powerful function to
generate carbohydrate structures: Glycan Reader (but that one doesn't
generate parameters in the process).
On 02/20/2014 01:08 PM, Gianluca Interlandi wrote:
> Have a look at
>
> charmm-gui.org
>
> On Thu, 20 Feb 2014, Peter Reinke wrote:
>
>> Hi all,
>>
>> Any suggestions of tools to parameterize molecules with Charmm force field?
>>
>> Thanks for your attention,
>> Peter
>>
>>
>
> -----------------------------------------------------
> Gianluca Interlandi, PhD gianluca_at_u.washington.edu
> +1 (206) 685 4435
> http://artemide.bioeng.washington.edu/
>
> Research Scientist at the Department of Bioengineering
> at the University of Washington, Seattle WA U.S.A.
> -----------------------------------------------------
>
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