Chemistry Packages

The following packages for electronic structure and materials modeling are available on Sol.

• almaBTE
• CRYSTAL17
• DL_POLY_4
• GAMESS
• GAUSSIAN
• Quantum Espresso
• NWCHEM
• OpenMolcas
• Plumed
• Quantum Espresso
• ShengBTE
• /wiki/spaces/hpc/pages/45253153

The following packages for X-Ray crystallography studies are available on Sol.

• CCP4
• PHENIX
• XDS

Packages for Molecular Dynamics available on Sol are listed separately.

The following Visualization Tools for creating input or visualizing output are available via Open OnDemand

• Avogadro 2
• Gabedit
• GaussView
• PWGui
• VESTA
• VMD
• XCrysDen