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 Does anyone know, if there are a newer version of the script?
Frederic Schneider, M.Sc.
Institut für Medizinische und
Tel.:+49 (0)5 31/ 391 84 51
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