Hello lammps users
I am creating a new bond using vmd by uploading the mol2 file and created
the bond. Saved the new mol2 file. Then I used leap to tell me what are the
parameters for this new topology. I finally used paramed.py to print out
the bonds, angles and dihedrals.
Then I use the diff and sort command for the files which contain old bonds,
angles and dihedral and the new bond, angles and dihedrals to see what type
of bonds, angles and dihedrals are introduced.
I had to write to script which will then tell me the unique types (bonds,
angles, dihedrals) that are formed.
Is there a neater way ?
Thanks
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Received on Thu Sep 18 2014 - 19:30:02 PDT
