ghemical 3.0.0-3 (amd64 binary) in ubuntu bionic
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:
- 3.0.0-3
- Status:
- Published
- Component:
- universe
- Priority:
- Optional
Downloadable files
amd64 build of ghemical 3.0.0-3 in ubuntu bionic PROPOSED produced
these files:
- ghemical_3.0.0-3_amd64.deb (1.2 MiB)
Package relationships
- Recommends: