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

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Thu Feb 10 09:42:19 CET 2005


> 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 

Do you have perhaps a easy howto?



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

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