PyMOL is a Python-enhanced molecular graphics program. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. It also has a number of third party plugins available. Currently installed third party plugins at MSI are: Caver v2, Mole, and EMovie.
Vasp is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in Vasp is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. Note: MSI is allowed to host the software, but MSI cannot purchase a license. Each group must purchase their own license and each group member must be...
Python is a high level programming language that aims to combine remarkable power with very clear syntax. Anaconda is a free cross-platform Python distribution from Continuum Analytics . It comes built in with various scientific Python packages such as NumPy, SciPy, Pandas, Matplotlib, Numba, etc.
Globus is a data transfer service designed for convenient, fast file transferes between computer systems. More information about using Globus on MSI can be found here . These command line tools provide an alternative interface to the Globus functionality.
InterProScan software combines several protein motifs/domains search tools together. It allows users to scan protein sequences at one time against several signature databases including Prosite, PRINTS, PFAM, P roDom, Smart, TIGRFAMs, SignlP, Trans memberane etc., and also gives GO annotation.