CamCASP/Notes/4

CamCASP => Notes => Odds and Ends

Converting units

The energy file produced by the ENERGY-SCAN module will probably use the units: Bohr, Degree, cm-1. These may not be appropriate and may need changing. It is easy enough to do this using a script, but there is a more convenient and probably more reliable way of converting the units in this file. That is to use the PROCESS program.

Here's the PROCESS command file to convert the energies in file energy_file.dat to kJ/mol.

Global
  Units kJ/mol
  CamCASP /home/am592/CamCASP/current
End

Energy
  Read energy_file.dat
  Write energy_file_kJ.dat
End

Finish

The advantage of this over any script is first of all speed, it's already done for you so why bother, second, PROCESS will convert from any of the recognised energy units to kJ/mol. And you could have read in multiple files, each with its own set of units and it (should) all work correctly.