I have run the newest version of cgenff_charmm2gmx_py3_nx2.py and get error: python cgenff_charmm2gmx_py3_nx2.py RESNAME drug.mol2 drug.str charmm36-jul2022.ff NOTE 1: Code tested with Python 3.5.2 and 3.7.3. Your version: 3.5.2 | packaged by conda-forge | (default, Jan 19 2017, 15:28:33) [GCC 4.8.2 20140120 (Red Hat 4.8.2-15)] NOTE 2: Code tested with NetworkX 2.3. Your version: 2.3 NOTE 3: Please be sure to use the same version of CGenFF in your simulations that was used during parameter generation: --Version of CGenFF detected in charmm36-jul2022.ff/forcefield.doc : 4.6 WARNING: CGenFF versions are not equivalent! ERROR: Could not detect CGenFF version. Exiting. I tried to comment the line 1022 and 1023 as describe here However, the script generate wrong file.pdb, file.itp etc. NB: the CGenFF version of drug.str file is 4.6 I don't understand if it's a package version problem or if it's a problem with how the files were generated. CHARMM-gui also generates a gromacs folder with drug.itp charmm36.itp psf2itp_ligrm.py topol.top files. Can I use the files in this folder to create the topology? Sorry for the trivial question but this is my first time using these packages. Continue reading...
