| Paketname | ghemical |
| Beschreibung | A GNOME molecular modelling environment |
| Archiv/Repository | Offizielles Ubuntu Archiv lucid (universe) |
| Version | 2.98-2 |
| Sektion | universe/gnome |
| Priorität | optional |
| Installierte Größe | 2868 Byte |
| Hängt ab von | libatk1.0-0 (>= 1.20.0), libblas3gf | libblas.so.3gf | libatlas3gf-base, libc6 (>= 2.4), libcairo2 ( |
| Empfohlene Pakete | |
| Paketbetreuer | Ubuntu MOTU Developers |
| Quelle | |
| Paketgröße | 1835812 Byte |
| Prüfsumme MD5 | 8ee5fb3de3ad68c33b3d52977ec687ae |
| Prüfsumme SHA1 | 9601c678add8c87879462c5b96767da60510c3b3 |
| Prüfsumme SHA256 | 49ebb47983f9931d10a7080f3acdd546421cf2a38b419b4aca3818f74cd82cbb |
| Link zum Herunterladen | ghemical_2.98-2_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**.
|