[gmx-users] Generate the Topology with CGenFF :: Error message - CGenFF versions are not equivalent! :: *.str 4.0 and charmm36-mar2019.ff/forcefield.doc : 4.1 are not equivalent!

Adarsh V. K. adarsh_p130085bt at nitc.ac.in
Tue Feb 4 06:54:13 CET 2020


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 using 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
-----------------------------------------------------------


More information about the gromacs.org_gmx-users mailing list