[gmx-users] Generate the Topology with CGenFF :: Error message
Adarsh V. K.
adarsh_p130085bt at nitc.ac.in
Tue Feb 4 07:41:34 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 with CGenFF server, it returns following
Error message
How to manage this problem?
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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 1MD19DB00931.str : 3.0.1
--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
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