MOLPAK

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

More Information

For more information visit the MOLPAK website.

Available Versions

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