Search Results for "computations"

...AMDKIIT , ANN-CI, LITESOPH, MTASpec, and µ2mech are developed as an outcome of the Materials and Computational Chemistry (MSCC) project under the National Supercomputing Mission (NSM). These are the set of codes (software) developed by the investigators to perform the computations to study the properties of atoms, molecules, clusters, alloys, bio-molecules, and composite materials using high-performance computing (HPC). For more information on the softwares developed under MSCC please go to: https://sourceforge.net/p/mscc-applications-nsm/wiki/ To download the versions of the MSCC softwares installed on NSM HPC systems please go to: https://github.com/mscc07/mscc To download the test input dataset please go to: https://github.com/mscc07/mscc-testinput For training material please go to: http://www.youtube.com/@mscctraining

Java program for computations with values expressed in terms of physical or other units. Supports complicated mathematical expressions and user-defined functions. Invoked from scripts, line command, or as GUI. Extensive units data base.

OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation

Goal: to make a lean, mean C++ engine capable of handling complex mathematical computations and to create a separate MFC (native C++) UI. NB: Project has been moved to Google Code: http://code.google.com/p/ultimath/

Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.