GROMACS version: 2022
GROMACS modification: Yes/No
Hi, i have the following error, when i’m trying to generate topology for my ligand…
I’m using Python 3.7.3 and Networkx 2.3, i have updated numpy to correct version.
The code and error:
(py373) C:\Andole\HCU RF\Protein work\Molecular Dynamics Simulation Gromacs\Honokiol>python cgenff_charmm2gmx_py3_nx2.py Honokiol Honokiol_fix.mol2 Honokiol.str charmm36-jul2022.ff
Usage: RESNAME drug.mol2 drug.str charmm36.ff
Please help.