Services

Gamess

Gamess GAMESS(General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package. The current version available in our systems is 5 Dec 2014 version. To run GAMESS: • Create one subfolder (scr) in your home directory • Create one subfolder in /hpctmp2/scr with your userid as the

Autodock

Autodock AutoDock is is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. It has applications in: • X-ray crystallography • structure-based drug design • lead optimization • virtual screening (HTS) •