Search Results for "molecular"

SeaBreeze is a device driver library that provides an interface to select Ocean Optics spectrometers. It is written in C/C++ and builds and runs on Windows (XP/7/8), MacOSX, and Linux (x86/x64/ARM).

...All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly.

This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository...

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

ConGENER package is a set of combinatorial-computational tools to study families of halogen substituted molecules, so called congeners.