[gmx-users] creating pqr files
spoel at xray.bmc.uu.se
Sat Dec 4 22:04:47 CET 2004
On Sat, 2004-12-04 at 22:02 +0100, David wrote:
> On Sat, 2004-12-04 at 12:03 -0200, Alan Wilter Sousa da Silva wrote:
> > Hi List!
> > I would like to see a option in editconf to create, froma tpr file, a pqr
> > file format to be used in apbs or mead.
> I think there is already.
> editconf -mead
> editconf -grasp
You need to input a tpr file otherwise there are no charges...
> > If it's there, I beg your pardon.
> > Anyway, many thanks in advance for any help here.
> > Cheers,
> > Alan
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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