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ghemical

ghemical A GNOME molecular modelling environment
Priority
Sectiongnome
Installed size 3076
Maintainer Michael Banck <mbanck@debian.org>
Architecture i386
Version 2.10-1
Depends atlas3-base | lapack3 | liblapack.so.3, atlas3-base | refblas3 | libblas.so.3, freeglut3, libatk1.0-0 (>= 1.12.2), libc6 (>= 2.3.6-6), libcairo2 (>= 1.2.4), libfontconfig1 (>= 2.3.0), libfreetype6 (>= 2.2), libg2c0 (>= 1
Suggests ghc6-doc, haskell-doc
File name pool/main/g/ghemical/ghemical_2.10-1_i386.deb
Description Ghemical is a computational chemistry software package written in C++. It has a graphical user interface and it supports both quantum- mechanics (semi-empirical) models and molecular mechanics models. Geometry optimization, molecular dynamics and a large set of visualization tools using OpenGL are currently available. . Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the package. The MPQC package is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.


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