[gmx-users] creating pqr files

[David]

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.
________________________________________________________________________
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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