[gmx-users] More solvent errors!!!
spoel at xray.bmc.uu.se
Mon Dec 1 17:07:00 CET 2003
On Mon, 2003-12-01 at 17:01, Raj Badhan wrote:
> Dear David,
> This may be indeed true (sadly!!!), but then why can I seem to run
> this when I dont have the ligand (all the way to a full md sim.) but
> as soon as I add the ligand using the drug-enzyme tutorial the error
could be PBC, check your coordinates. It is definitely in the input
coordinates of the complex. Check them with a text editor, rather than a
pdb viewer or something like that.
> 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