[gmx-users] Using FFTK generated parameter file for Protein-Ligand simulations

Soumya Lipsa Rath soumyalipsabt at gmail.com
Thu Mar 17 03:18:45 CET 2016

Dear Gromacs Users,

I have to run a protein-ligand system. I am using CHARMM36 ff for the
simulation. For generating the parameters for the ligand molecule I used
the forcefield development toolkit of vmd, which gives CHARMM compatible

But, I am unable to understand how should I include the parameters I had
obtained. I went through the tutorial files which shows an example of
PRODRG server for generating the itp file, but my ligand contains metal
atoms. I would appreciate if somebody could suggest me how to solve this.


More information about the gromacs.org_gmx-users mailing list