MOLPAK 26oct2010-GCC-12.3.0

MOLPAK (MOLecular PAcKing) is a program for the prediction of crystal structures used in both energetic materials and pharmaceutical design. The MOLPAK package, as currently distributed, includes the MOLPAK code, PMIN code, Utilities programs, an interface program and a users guide document. (a) The MOLPAK code is the main program. (b) The PMIN code is used to refine the parameters of the crystal structures, as predicted from MOLPAK. (c) The Utilities programs are for preparing the input files and summarizing the final results from MOLPAK/PMIN. (d) The interface program is for preparing to perform PMIN on the MOLPAK-predicted crystal structures

Accessing MOLPAK 26oct2010-GCC-12.3.0

To load the module for MOLPAK 26oct2010-GCC-12.3.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load MOLPAK/26oct2010-GCC-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 MOLPAK website.

Dependencies

This version of MOLPAK has a direct dependency on: GCC/12.3.0

Required By

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

Last modified on 27th November 2025