| Paketname | ghemical |
| Beschreibung | A GNOME molecular modelling environment |
| Archiv/Repository | Offizielles Debian Archiv squeeze (main) |
| Version | 2.99.2-1 |
| Sektion | gnome |
| Priorität | optional |
| Installierte Größe | 3080 Byte |
| Hängt ab von | libatk1.0-0 (>= 1.20.0), libblas3gf | libblas.so.3gf | libatlas3gf-base, libc6 (>= 2.3.6-6~), libcai |
| Empfohlene Pakete | |
| Paketbetreuer | Debichem Team |
| Quelle | |
| Paketgröße | 1896320 Byte |
| Prüfsumme MD5 | 08995a7b0cd5b0655485d412d72f19bd |
| Prüfsumme SHA1 | c25af350a76b3667f486e81213d3ff6d42f6279c |
| Prüfsumme SHA256 | d1f5e076b9db2df131c004851e4a8310a96aa71febeb3ddc2d69c6c649e23ebd |
| Link zum Herunterladen | ghemical_2.99.2-1_i386.deb |
| Ausführliche Beschreibung | 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**.
|