Dear all, At present the ProDrg server is not functioning properly in generating ligand topology files. How to generate topology files using ProDrg While try to Generate the topology with CGenFF server, it returns following Error message:
CGenFF versions are not equivalent! :: 1MD.str 4.0 and charmm36-mar2019.ff/forcefield.doc : 4.1 are not equivalent! How to manage this problem? -------------------------------------------------------------- NOTE 1: Code tested with python 2.7.12. Your version: 2.7.15+ (default, Oct 7 2019, 17:39:04) [GCC 7.4.0] NOTE 2: Please be sure to use the same version of CGenFF in your simulations that was used during parameter generation: --Version of CGenFF detected in 1MD.str : 4.0 --Version of CGenFF detected in charmm36-mar2019.ff/forcefield.doc : 4.1 WARNING: CGenFF versions are not equivalent! NOTE 3: To avoid duplicated parameters, do NOT select the 'Include parameters that are already in CGenFF' option when uploading a molecule into CGenFF. Error in atomgroup.py: read_mol2_coor_only: no. of atoms in mol2 (54) and top (0) are unequal Usually this means the specified residue name does not match between str and mol2 files ----------------------------------------------------------- -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
