[gmx-users] Strange solvation error
David van der Spoel
spoel at xray.bmc.uu.se
Mon Dec 1 11:46:01 CET 2003
On Mon, 2003-12-01 at 10:55, Raj Badhan wrote:
> Dear Anton (and everybody)
> My box size is cubic with 0.7 distance between box and molecule.
> I can do the same simulation using the dimer in a water box
> without ATP, but when I come to add ATP using the drug-enzyme
> tutorial, this occurs.
> I am running this on the windows version, if that helps.
your molecule is very elongated apparently. Or maybe your input pdb file
> Any advice would be appreciated.
> Many thanks
> Raj Badhan
> Postgraduate researcher
> School of Pharmacy and Pharmacetical Science
> The University of Manchester
> Manchester, UK.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assist. 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