multicharge 0.2.0-gfbf-2022b

There is a newer install of multicharge

Electronegativity equilibration model for atomic partial charges.

Accessing multicharge 0.2.0-gfbf-2022b

To load the module for multicharge 0.2.0-gfbf-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load multicharge/0.2.0-gfbf-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-sapphirerapids

The listed architectures consist of two part: 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 multicharge website.

Dependencies

This version of multicharge has a direct dependency on: gfbf/2022b mctc-lib/0.3.1-GCC-12.2.0 mstore/0.2.0-GCC-12.2.0

Required By

This version of multicharge is a direct dependent of: CREST/3.0.1-gfbf-2022b dftd4/3.4.0-gfbf-2022b tblite/0.2.1-gfbf-2022b

Other Versions

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

Last modified on 10th May 2024