Search Results for "script"

MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.

Nature is an open source library for computing thermochemical and kinetic properties of complex gas mixtures. The library supports the CHEMKIN data format and a native script for defining complex gas mixtures. Nature is written in C# and does not depend on any third party tool or library. Nature interoperates natively with any .NET language including the FTN95: Fortran 95 compiler. The primary goal of the project is to deliver the open source that provides the foundation for potentially complex CFD solutions capable of carrying computing in the distributed environment and particularly the Cloud computing.

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.

...Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.

RMol is an R script with a collection of functions to link information of SD/Molfile structure databases with powerful graph analysis packages in R.

The VRML97-Import-Script is a Python-Script, that extends the capabilities of Blender to import VRML97-Files. It supports Blender since version 2.42.