David van der Spoel
spoel at xray.bmc.uu.se
Sun May 20 09:53:01 CEST 2007
Jones de Andrade wrote:
> Hi list.
> Well, a few days ago I've written a message concerning the future
> implementations that could be expected min gromacs 4 when it's released.
> Unfortunatelly, the thread hasn't gone any further.
lots of plans, but no promises. we really don't want to raise any
expectations, more than significantly increased performance both
sequential and parallel.
> So, I would like to know if there is somone in this list who ever tried
> to modify gromacs program forces and energies routines. More
> specifically, if someone has tried to somehow implement any
> polarizability model in the force field, other than the "shells" model.
no plans. the shell model will most likely be the dominant model, both
gromos and charmm developers are using it now.
if you feel like implementing other stuff yourself, you're welcome to
continue the discussion on the developer list.
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://folding.bmc.uu.se
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