1. data - input data file
2. input.crd - the initial coordinates of the peptide
3. rbodyconfig - sets of atoms grouped as local rigid bodies
4. coordsinirigid - the reference coordinates of the atoms in the rigid bodies
5. chmd.par - CHARMM's parameter file for molecular dynamics runs
6. OUTPUT_FILES directory - output files generated by the GMIN program

Notes: 
1. use the keyword RIGIDINIT in the data file if local rigid body is employed
2. remove the keyword RIGIDINIT otherwise
