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Showing 4 open source projects for "chem"

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1

Gabedit

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

4 Reviews

Downloads: 201 This Week

Last Update: 2021-07-27
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2

orbkit (Moved to Github)

A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

...If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/

Downloads: 0 This Week

Last Update: 2017-09-04
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3

piv_clustering

structural clustering of atomic trajectories based on PIV

...The output is a partitioning of the trajectory into a few structural clusters (i.e., sets of frames), allowing for simpler analysis and visualization. Please read and cite Gallet & Pietrucci, J. Chem. Phys. 139, 074101 (2013)

1 Review

Downloads: 0 This Week

Last Update: 2014-07-29
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4

GBr6 generalized Born

An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).

Downloads: 0 This Week

Last Update: 2013-03-26
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