Re: VdW in FEP

From: David A. Case <>
Date: Mon, 9 Jun 2003 08:05:58 -0700

On Mon, Jun 09, 2003, ENikitina wrote:
> I?m running some free energy calculations with Gibbs (FEP) and I face
> problem with non-electrostatic contribution calculation. Can you help me to
> define the van-der-Waals parameters in perturbated molecule (I haven?t found
> such option in xLEaP)?

van der Waals parameters are based on the atom type; so you must define the
peturbed atom type in LEaP in order to get the vdW parameters you want.

...good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
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Received on Mon Jun 09 2003 - 16:53:01 PDT
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