ghemical 2.95-3 (ia64 binary) in ubuntu hardy
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**.
Details
- Package version:
- 2.95-3
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
ia64 build of ghemical 2.95-3 in ubuntu hardy RELEASE produced
these files:
- ghemical_2.95-3_ia64.deb (1.8 MiB)
Package relationships
- Depends on:
- freeglut3
- libatk1.0-0 (>= 1.20.0)
- libblas3gf
- libc6.1 (>= 2.7-1)
- libcairo2 (>= 1.5.14)
- libf2c2
- libgcc1 (>= 1:4.1.1-21)
- libgfortran2 (>= 4.2.1)
- libghemical3gf
- libgl1-mesa-glx
- libglade2-0 (>= 1:2.6.1)
- libglib2.0-0 (>= 2.12.0)
- libglu1-mesa
- libgtk2.0-0 (>= 2.12.0)
- libgtkglext1
- libice6 (>= 1:1.0.0)
- liblapack3gf
- libmopac7-1gf
- liboglappth1
- libopenbabel2
- libpango1.0-0 (>= 1.20.0)
- libsc7
- libsm6
- libstdc++6 (>= 4.2.1-4)
- libunwind7 (>= 0.98.5-6)
- libx11-6
- libxext6
- libxi6
- libxml2
- libxmu6
- libxt6
- mpqc