Services

Meep

MeepIntroduction Meep implements the finite-difference time-domain (FDTD) method for computational electromagnetism.  The current version installed in SVU is 1.0.3.  More details on the Meep software can be found at the developer’s website. Running a Parallel Meep job in SVU Meep is currently only available on atlas4 cluster.  To run a 4-cpu

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) •