Preparing PDB file

Are you able to run simulation without any errors ?

I do not know how charmm2lammps works. If it were me I would look up the charmm forcefield parameters, convert the relavant units/expression in to lammps expressions for (dihedrals…) and run my simulation, validate it.

As I said before I am not familiar with charmm but I have given you a general flow of how to build lammps data file.

People who are familiar with charmm forcefiled can give you suggestions.


For now yes,


While I searched the web I found a software which
probably is interesting for other people too:
MDWiZ, cf.
(They show an example with LAMMPS in their paper)