[gmx-developers] topology and bfact problem

[Martin Höfling]

Am Freitag, 9. Februar 2007 schrieb Berk Hess:

> pdbinfo is only initialized an used when reading pdb files by some
> programs. It is not stored in a tpr file.
> Depending on which program you are modifying, you might have to allocate
> it separately.

Thanx, this was the problem. I wasn't aware that gromacs writes just default 
stuff if not initialized.
Creating allocating with the appropriate size solved my problem.

Cheers
	Martin

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auch, aber dann sind die Ergebnisse fürchterlich falsch.
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