Examples

1. "Standard" octane
2. Octane using early rejection
3. Octane using expanded ensemble
4. Benzene with fixed geometry
5. Benzene with flexible geometry
6. 2,5-dimethylhexane
7. Carbon dioxide with fixed geometry
8. Ammonia with flexible geometry
9. Hamiltonian scaling with octane - setup
10. Hamiltonian scaling with octane - data collection
11. Mixture of methane and pentane

Explanation of file names

• Input Files
  • in.dat - main input file
  • ba_1.dat - bonds apart file
  • reserv_1.dat - reservoir file
  • xyz_0.dat - initial configuration file
  • data.dat - standard input
• Output files
  • res_1.dat - main results file
  • pl_1.dat - cycle output file
  • n_1.dat, n_2.dat, ... - f(N) files
  • his_1_h01.dat - f(N,E) file for Hamiltonian 01
  • xyz_1.dat - final configuration file
  • scr.dat - standard output
  • er.dat - early rejection file