I am doing for Protein-ligand MD simulation using Gromacs but facing some problem during Ligand Topology step. How to resolve it ?

after running python3 cgenff_charmm2gmx_py3_nx2.py LIG lig_fix.mol2 lig.str charmm36-jul2020.ff I am getting following error: error in atomgroup.py: read_mol2_coor_only: no. of atoms in mol2 (44)...

31 August 2020 4,861 3 View