Paquet : ghemical (2.95-3) [universe]
Liens pour ghemical
Ressources Ubuntu :
Télécharger le paquet source ghemical :
Responsable :
Please consider filing a bug or asking a question via Launchpad before contacting the maintainer directly.
Original Maintainers (usually from Debian):
- Debichem Team (Archive du courrier électronique)
- LI Daobing
- Michael Banck
- Daniel Leidert (dale)
It should generally not be necessary for users to contact the original maintainer.
Ressources externes :
- Page d'accueil [bioinformatics.org]
Paquets similaires :
A GNOME molecular modelling environment
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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Télécharger ghemical
| Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
|---|---|---|---|
| amd64 | 1 808,7 ko | 2 936,0 ko | [liste des fichiers] |
| i386 | 1 798,6 ko | 2 896,0 ko | [liste des fichiers] |