[gmx-users] cgenff_charmm2gmx conversion error

Nikhil Maroli scinikhil at gmail.com
Thu Dec 31 07:55:10 CET 2015

Dear all,
im trying to make itp file using cgenff_charmm2gmx.py i have given these

 python cgenff_charmm2gmx.py LIG ligand.mol2 ligand.str charmm36-jun2015.ff

i got following error

*NOTE2: Please be sure to use the same version of CGenFF in your
simulations that was used during parameter generation:--Version of CGenFF
detected in  ligand.str : 3.0.1--Version of CGenFF detected in
charmm36-jun2015.ff/forcefield.doc : 3.0.1NOTE3: In order 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: natoms in mol2 .ne. top33 0*
i have checked the number of atoms in both mol2 and str file both are
same,33 number

any advice

mol2 file


str file


Nikhil Maroli

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