Subject: CHARMM parameterization method..??

From: "이상욱" <deugi*at*lgchem.com>
Date: Thu, 22 May 2003 14:16:49 +0900

Hi. CCLer

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.

However, i can't use the GAUSSIAN output.

How the force constant matrix can be converted to the bond, angle... force constants.

Anyone who know the proceduer of parameterization.

Please let me know about it...

Thank you.

Best regard.

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Lee Sang Uck

Research Scientist

Computational Chemistry, Coporate R&D

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