[gmx-developers] ridged aromatics
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 5 16:55:34 CEST 2005
On Fri, 2005-08-05 at 09:55 -0400, Ken Rotondi wrote:
> 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.
check manual on virtual particles.
> We may take a shot at debugging this code.
to get it in working form again? It is force field dependent as well.
Problems could involve the definitions of the dummies and the
implementation of the dummy forces.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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