Examples

1. Octane
2. Water
3. Carbon dioxide - Harris and Yung
4. Methanol - van Leeuwen and Smit
5. Mixture of methane and pentane
6. Mixture of water and ethane
7. Mixture of carbon dioxide and propane

Explanation of file names

• Input Files
  • in.dat - main input file
  • data.dat - standard input
• Output files
  • res_1.dat - main results file
  • pl_1.dat - cycle output file
  • xyz_1.dat - final configuration file
  • scr.dat - standard output

The examples were run on a 200 MHz Pentium Pro computer running Windows NT. The timing information given in the results files indicates the wall clock time. For the vast majority of the time the jobs were running alone. Therefore, the time reported should be fairly close to the CPU time.