Does anybody know of a way to convert a PDB file to LAMMPS input format.
My goal is to do the following :-
1) Input a PDB
2) Convert the PDB to LAMMPS input format and use the potential energy
(CHARMm style) code in LAMMPS to compute the energy and gradient of the
protein structure as specified in the PDB.
3) Output the energy and gradient into a file.
Any help will be greatly appreciated.
- Vanitha Suresh