GROMACS version: 2021
GROMACS modification: No
Hi i am using gromacs2021 on RTX2060. i have tried to prepare the topology of different ligand follwing the tutorial privided by gromacs. i tried to used both forcefield versions (charmm36-mar2019 and charmm36-july2022). every time when i run cgenff_charmm2gmx_py3.py it gives me this note
“PLEASE NOTE: lone pair construction requires duplicate host atom numbers, which will make grompp complain
To produce .tpr files, the user MUST use -maxwarn 1 to circumvent this check”.
though i proceeded with the generated topology but encountered number of error at gmx grommp ions.mdp step. i repeated this for many ligand , every time same error. please help me out.
Thanks