[gmx-developers] ridged aromatics
ksr at chemistry.umass.edu
Fri Aug 5 15:55:44 CEST 2005
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.
The Gierasch Laboratory
Department of Biochemistry and Molecular Biology
University of Massachusetts-Amherst
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