[gmx-users] water molecule not settled, is due to the change in the form of the box?

[Florian Haberl]

On Thursday 10 February 2005 15:28, parinald at unsl.edu.ar wrote:
> > Hi,
> >
> >> I'm doing NPT md on my system, a small drug non covalently linked to
> >> DNA, and I already performed 8.5 ns simulation.
> >
> > I want to simulate a piece of DNA too, but i^m not able to do the
> > transfer from pdb (from a cyrstal structure) to a gromacs topology and
> > coordinate file.
> >
> > Do you have perhaps a easy howto?
>
> if you need convert .pdb to .gro file use
> editconf -f ***.pdb  -o ***.gro

then you only got coordinates and no topology.




-- 
-------------------------------------------------------------------------------
 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de
 -------------------------------------------------------------------------------