[lammps-users] Sample input for protein folding

Hi All,

I am trying to simulate folding problem of a fully extended peptide using lammps. Can anyone give me a sample input file of it?
In the file, I want to get rid of periodic boundary condition, use charmm parameters and simple distance cutoff instead of using k-space scheme for the force, and simulate in vacuum.

Thanks a lot.


Find a PDB file for the peptide you want, use tools/ch2lmp to convert
it to a LAMMPS data file w/ CHARMM params, use examples/peptide/in.peptide
as a template for your own input script.


Steve, Thanks a lot.