[gmx-users] Monte Carlo in the future ?
spoel at xray.bmc.uu.se
Tue Aug 17 21:53:44 CEST 2004
On Tue, 2004-08-17 at 18:15, Tandia, Adama wrote:
> Dear All:
> Knowing that Gromacs is already very fast, the fasted MD I have ever used;
> And knowing the importance of Monte Carlo in materials modeling in general;
> and considering the power that could be generated from coupling MD and MC in
> a hybrid simulation, I was wondering if implementation of Monte Carlo with
> configurational bias is in the near schedule for Gromacs development???
It is not very high priority for the developers, but it wouldn't be very
hard either. Erik L. has implemented a version of the inner loops that
does not compute forces, and hence would be even faster for MC. What is
needed is that someone writes an integration algorithm. If someone is
interested to do it please let us know...
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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