[gmx-users] Locally Enhanced Sampling
David van der Spoel
spoel at xray.bmc.uu.se
Sun Jan 15 18:43:20 CET 2006
Ran Friedman wrote:
> You're probably better off with moil.
That does seem to have it implemented.
Naive question: what does the algorithm do?
> Alexandre Suman de Araujo wrote:
>> Hi Gmxers!
>> I´d like to perform some Locally Enhanced Sampling (LES) simulations
>> of a ligand in a protein and I´d like to know if it´s possible with
>> Gromacs and, if yes, what I need to do to implement this kind of
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
More information about the gromacs.org_gmx-users