[gmx-users] Small organic molecules

Stefan Frieder Hopp stefan.hopp at uni-muenster.de
Wed Jun 24 15:20:08 CEST 2009


I want to conduct free energy calculations for different orientations of two
organic molecules to each other. My problem is that I do not find any
pdb-files for these molecules such as NPB, PTCDA, (dppy)BTPA etc., which are
used in the area of epitaxial growth. Is there any possibility to create the
appropriate pdb-file with the correct residue names without a big fuss?

Best regards,


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