Search Results for "free mlm script"
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Showing 2 open source projects for "free mlm script"
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Osmotic Pressurization Dynamics
Calculates dynamics of osmosis-based pressure generation using PEG.
This MATLAB script calculates pressure as a function of time inside a submerged membrane-bound compartment containing an aqueous PEG solution as an osmotic driver. It can also be used to calculate a membrane's hydraulic permeability by fitting experimental data. The model used accounts for the dilution effects caused by the compartment's expansion. All of this project's resources can be found in the "Files" section. -
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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.
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