DMACRYS

An energy minimisation package to simulate rigid molecules with multipoles. Models crystals of rigid organic molecules using anisotropic atom-atom intermolecular potentials, of the type defined in the book “The Theory of Intermolecular Forces” by AJ Stone (Oxford University Press, 2013 2nd edition).

More Information

For more information visit the DMACRYS website.

Available Versions

These versions of DMACRYS are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.