AMBER Archive (2003)Subject: VdW in FEP
From: ENikitina (enikitina1_at_yandex.ru)
Date: Mon Jun 09 2003 - 02:06:49 CDT
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
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