Search Results for "script-api.jar"
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Showing 2 open source projects for "script-api.jar"
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
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. -
2
NaRIBaS
Unix-based preparation and analysis toolbox for molecular simulations
...Concepts for efficiently storing and analysing large files in conjunction with graphical visualization and numerical data processing are presented in a Manual. A documented script collection that allows reproducing all simulations and analysis results presented in the Doctoral thesis of the author.
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