GROMACS version:
GROMACS modification: Yes/No
Here post your question
I have a problem regarding psi4 and ffparam. I followed the instructions that the ffparam tutorial suggests, however I cannot create psi4 files or execute psi4 runs, because of the warning Chem module not found or RDKit not found. I have made sure to follow the instructions, but I cannot complete my work. Is there any other useful tutorial or more updated or even some other way to optimize geometry on str files produced from CGenFF with high penalties?