[lammps-users] Sample input for protein folding

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1

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.

Jianping

2

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

3

Steve, Thanks a lot.

Jianping