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opix - Tools for the calculation of intermolecular interactions & crystal energies
- Description:
OPiX is a program package for the calculation of molecular and intermolecular
properties. It has been designed for organic molecules and crystals, but it can
be useful for other systems too. It is written in featureless fortran and it
compiles and operates on all types of computers.
Units are angstrom for all lengths and coordinates (except fractional
coordinates), and kJ mol-1 for all energies. These units are embedded in the
code at several places and the package cannot be reconverted to other units.
OPiX uses file-to file input options, and there are no windows or menus. Some
programs require interactive input from keyboard.
All modules check input files for errors, and try to prevent the user from
taking forbidden paths or attempting impossible calculations. Error messages
are issued, with a tentative explanation of the problem and suggestions. The
screening is not (cannot) be 100% foolproof. Additional infomations and output
explanations are given in the Worked Examples section.
Reference:
Gavezzotti, A.
Calculation of lattice energies of organic crystals: the PIXEL integration
method in comparison with more traditional methods
Z. Krist. 2005, 220, 499-510.
Further information:
Gavezzotti, A.
* Thu Aug 20 2009 John <rpm at x hyphen rayman dot co dot uk> - 0908020-3
- Removed optimisation of code as caused inconsistent results
The Pixel module of the OPiX computer program package: affordable
calculation of intermolecular interaction energies for large organic
molecules and crystals
In: Newsletter nov. 2006, International Union of Crystallography, Commission
for Crystallographic Computing (Chair: A.L.Spek), pp. 45-58.
Packages