DMACRYS Software - Energy minimisation package to simulate rigid molecules with multipoles
DMACRYS is a software programme to model perfect crystals of rigid polyatomic molecules, allowing lattice energy minimization and calculation of second derivative properties including the elastic tensor and lattice modes.
| Date added | 28 Jan 2009 |
|---|---|
| Reference number | 23-024 |
| Status | [Blank] |
| Availability | Non-Exclusive Licensing |
| References | [Blank] |
The technology and its advantages
DMACRYS is designed to use anisotropic atom-atom model intermolecular potentials, particularly distributed multipole electrostatic models. It can also handle a range of other potentials that are being developed for organic molecules, including the foreshortening of bonds to hydrogen of the Williams01 potential. The programmes require the input of crystal structures (either experimental or separately generated by a search programme) and the distributed multipole model calculated from an ab initio electronic structure package. In combination with an electronic structure package, it can model changes of conformation of flexible organic molecules.
Market opportunity
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Further information
Please contact Dr Tim Fishlock, UCL Business PLC
T +44 (0)20 7679 9000 E t.fishlock@uclb.com
