mvanvleet

Mary Van Vleet's repositories

Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel

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Gaussian input/output files and resulting optimized structures related to the manuscript __________

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A simple set of scripts for performing stoichiometry-based tasks.

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OpenMM is a toolkit for molecular simulation using high performance GPU code.

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Resources for SCHE 346

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Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.

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Demo for a Version-Controlled Faculty Handbook

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Streamline ab initio, SAPT-based force field development for any system.

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