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1

CAMPARI

Software for molecular simulations and trajectory analysis

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

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Downloads: 0 This Week

Last Update: 2024-04-20
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2

Atomic Global Minimum Locator

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

Downloads: 1 This Week

Last Update: 2016-01-10
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3

aufbau

"aufbau" is a program that creates electron configuration of an atom.

This is version 1.2 of "aufbau". Its purpose is to create electron configuration of an atom, molecule or ion, following, of course, the "Aufbau" Principle. You can subscribe to the project's mailing lit here: https://lists.sourceforge.net/lists/listinfo/atomic-aufbau-news

Downloads: 0 This Week

Last Update: 2013-02-11
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4

OpenThermo

Statistical thermodynamics package

OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation

Downloads: 0 This Week

Last Update: 2012-07-15
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