AMBER Archive (2003)

Subject: EWALD

From: Yuguang Mu (ygmu_at_theochem.uni-frankfurt.de)
Date: Sun Mar 09 2003 - 10:46:16 CST

Dear Amber users,

When I check how the EWald works in AMBER 6 I just run a trival system,
a water molecule in a big box, 20*20*20
using cutof 9 with sander, just a minimization.

I found the energy ouput , surprised to me that there is even a vwd term.
Doese anyone know how the van der Waals term comes out ?
Also I found the van der Waals term changes with the the cutoff, when
cutoff is smaller, the term becomes big.

Dr. Yuguang Mu
Institute for Physical and Theoretical Chemistry
J.W. Goethe University Frankfurt am Main
Marie Curie Str. 11
60439 Frankfurt/Main, Germany
Tel: +49-(0)69-798-29711