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: case.scripps.edu
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:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Jun 09 2003 - 16:53:01 PDT
