VdW in FEP

From: ENikitina <enikitina1.yandex.ru>
Date: Mon, 9 Jun 2003 11:06:49 +0400 (MSD)

Dear Amber users,
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)?

Thanks for any help,
Ekaterina Nikitina
Received on Mon Jun 09 2003 - 08:53:00 PDT