[MMTK] Connectivity of hetero groups in PDB files

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Aug 8 12:19:32 UTC 2008

On Aug 8, 2008, at 13:24, bgbg bg wrote:

> I cannot figure out how to preserve the connectivity of hetero groups
> in PDB files. The following example shows loading the 4DFR complex and
> saving one of the metotrexate molecules to a file. As you can see, no
> CONECT entries are available.
> Can anyone help me?

Unfortunately there is no simple solution in your case. The PDB  
output routines used by MMTK never write CONECT records, and upon  
reading, any CONECT records are discarded. MMTK relies on its own  
molecule definitions for connectivity.

Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
Web: http://dirac.cnrs-orleans.fr/~hinsen/

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