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1. ElvenEye ElvenEye Public

   Algorithm to find the shortest and minimal free energy path

   Python 1

2. gpu_dfcc gpu_dfcc Public

   Forked from edeprince3/gpu_dfcc

   GPU-accelerated coupled cluster with density fitting

   Cuda

3. gromacs gromacs Public

   Forked from gromacs/gromacs

   Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

   C++

4. openbabel openbabel Public

   Forked from openbabel/openbabel

   Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

   C++

5. psi4 psi4 Public

   Forked from psi4/psi4

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++

6. lambdas_adaption lambdas_adaption Public

   Automaticaly adapt optimal lambdas for FEP calculation

   C