Subject: CCL: Re: CHARMM parameterization method..??

From: Rick Venable <rvenable.-at-.pollux.cber.nih.gov>
Date: Thu, 22 May 2003 10:56:23 -0400

On Thu, 22 May 2003, [euc-kr] @L;s?m wrote:
> I have some questions about CHARMM parameterization.
>
> Now, i'd like calculate the polymer system. (Non-biology system)
>
> But, CHARMM force field does't support the polymer units.
>
> So, i'd like make parameters about polymer units.
>
> (Bond, angle, dihedral force constant, and non-bond interaction
> parameters.)
>
> Just, i only know that these values can be calculated by ab initio
> program such as GAUSSIAN98.

See the info and references at URL

	http://www.pharmacy.umaryland.edu/~alex/research.html

Bond and angle force constants are derived from IR/Raman spectroscopy
wherever possible; ab initio calcs are used to refine torsional energy
terms, and for initial partial charges.  Partial charges and VDW
parameters are adjusted iteratively based on thermodynamic properties
> from MC or MD calculations, including interactions with the TIP3 water
model.

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Rick Venable           29/500
FDA/CBER/OVRR Biophysics Lab
1401 Rockville Pike    HFM-419
Rockville, MD  20852-1448  U.S.A.
(301) 496-1905   Rick_Venable.-at-.nih.gov
ALT email:  rvenable.-at-.speakeasy.org
-------------------------------------
"Don't blame me, I voted for Kang."
                         Homer
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