[lammps-users] diffrent number of atoms in data file

Dear all

I have got a protein PDB ( consists of 692 atoms) and used CHARMM force field to make data file for LAMMPS, when take a look at data file, its atoms equal to 700 atoms. what is the reason?

Many thanks

Did you use the tools/ch2lmp tool to do this conversion or
something else? Possibly the tool is adding missing hydrogens
or the like.


Dear Steve

I used ch2lmp tools for this action.


I'd send an email to the ch2mp authors and ask your Q.
I think it might be what I said before, that it is adding hydrogens.
It could be that CHARMM added them before it did its output.