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

[parinald at unsl.edu.ar]

> 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


>
>
>
> Greetings,
>
> Florian
>
> --
> -------------------------------------------------------------------------------
>  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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