[gmx-users] Coulomb energies

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 21 09:03:21 CET 2005

On Sun, 2005-03-20 at 18:19 -0800, Cesar Lopez wrote:
> Thanks David for you replay. Actually te ligand BZA has a charge -1
> so, Do you think that it is the problem? in this case How can I
> improve this?. In my simulations I  used RF with epsilon=78 , FF
> gromos 96, Coulomb radio= 1.0 and Van der Wals radio= 1.0, to measure
> Van der Wals energies cut-off. I used nlist=5 y rlist= 10 too. The
> rest of the parameters are the standars, temperature coupling and
> pressure coupling = berendsen.
Charge need not be a problem, but you will have to correct for the cut-
off in some manner. Maybe try a twin range cut-off as well.

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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