[gmx-users] charmm2gromacs.py

Vytautas Rakeviius vytautas1987 at yahoo.com
Wed Sep 12 12:20:40 CEST 2018

 I never tried that myself, but I think you such check this:J. Chem. Inf. Model., 2016, 56 (6), pp 1112–1116DOI: 10.1021/acs.jcim.6b00103

    On Wednesday, September 12, 2018, 11:19:44 AM GMT+3, Frederic Schneider <frederic.schneider at tu-bs.de> wrote:  

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  Does anyone know, if there are a newer version of the script?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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