[gmx-users] charmm2gromacs.py

Frederic Schneider frederic.schneider at tu-bs.de
Wed Sep 12 10:19:08 CEST 2018


i use the parameter generator for organic molecules at paramchem.org and 
i am very thankful, that it was updated for the use of CGenFF 4.0. Now 
there is a problem with converting the .str file to gromacs topology 
files. I think, that the python script hosted  on the homepage of the 
MacKerell Lab does not support the lone pairs which are included since 
4.0.  Does anyone know, if there are a newer version of the script?


Best regards


Frederic Schneider, M.Sc.
TU Braunschweig
Institut für Medizinische und
Pharmazeutische Chemie
Beethovenstraße 55
38106 Braunschweig
Tel.:+49 (0)5 31/ 391 84 51

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