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Debian GNU/Linux |
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Ghemical is a package for computational chemistry being developed at the Department of Chemistry, University of Kuopio, Finland. The package supports all-atoms molecular mechanics and reduced protein models. Geometry optimisation, molecular dynamics, and visualisation tools are available. Ghemical can be directly linked into the quantum chemistry program MPQC for quantum-mechanical calculations, effectively serving as a graphical front-end for the MPQC program, thus providing various 3D-plots for electron densities, molecular orbitals, and molecular orbital densities.
