ligand parameterization

From: Idit Buch (iditbuch_at_gmail.com)
Date: Mon Jan 08 2007 - 05:26:54 CST

Hi all.
I am working with CHARMM FF and trying to run a small ligand inside a
protein.
I have a problem with the new parameters.
The problem is maintaing a cp3 configuration of a carbon on a ring. The
species is like

R--------------------R
 \ H /
  \ | /
  N ----C*-----C
          |
         O
          |
         H
And I am using improper parameters C* H O C and C* H O N ,but it doesnt
solve the C* cp3 problem.
Can any of you have any experience with such a problem?

Many thanks.

Idit Buch

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