[gmx-developers] ridged aromatics

Ken Rotondi ksr at chemistry.umass.edu
Fri Aug 5 15:55:44 CEST 2005

Hi all,

I was wondering if when GROMACS derives ridged aromatic atoms from 
basis atoms, it includes the derivatives (dE/dxj) (dxj/dij) where j is 
the dependent atom, and if so, where this is stored.

We may take a shot at debugging this code.



K.S. Rotondi Ph.D.
Research Fellow
The Gierasch Laboratory
Department of Biochemistry and Molecular Biology
University of Massachusetts-Amherst
Phone: 413-545-1250
Fax;      413-545-3291

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