DMACRYS 2.3.1.1-GCCcore-12.3.0

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).

Accessing DMACRYS 2.3.1.1-GCCcore-12.3.0

To load the module for DMACRYS 2.3.1.1-GCCcore-12.3.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load DMACRYS/2.3.1.1-GCCcore-12.3.0

BEAR Apps Version

2023a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the DMACRYS website.

Dependencies

This version of DMACRYS has a direct dependency on: GCCcore/12.3.0

Required By

This version of DMACRYS is a direct dependent of: mol-CSPy/v1.1.4-foss-2023a

Last modified on 27th November 2025