merge data file

Hi

I want to simulate a protein and polymer that modeld by charmm all_22prot and all_ 35_prot,when I try to convert pdb and psf files to lammps data fiel charm2lmp tool use only one set.How I can build data file with two force field?

best regards

Bahar

Hi

I want to simulate a protein and polymer that modeld by charmm all_22prot and all_ 35_prot,when I try to convert pdb and psf files to lammps data fiel charm2lmp tool use only one set.How I can build data file with two force field?

It is a very bad idea to mix different force fields this way, anyway. You have to stay consistent or else your simulation data will be questionable.

Also there is no support in lammps for newer charmm versions, e.g. no cross terms.

Axel