multicharge 0.2.0-iimkl-2022a

Electronegativity equilibration model for atomic partial charges.

Accessing multicharge 0.2.0-iimkl-2022a

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

📋 module load bear-apps/2022a
module load multicharge/0.2.0-iimkl-2022a

BEAR Apps Version

2022a

Architectures

EL8-cascadelake — EL8-icelake — 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: iimkl/2022a mctc-lib/0.3.1-intel-compilers-2022.1.0 mstore/0.2.0-intel-compilers-2022.1.0

Required By

This version of multicharge is a direct dependent of: DFT-D4/3.6.0-intel-2022a

Last modified on 8th March 2024