Binary package “ghemical” in ubuntu focal
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**.
Source package
Published versions
- ghemical 3.0.0-5build1 in amd64 (Proposed)
- ghemical 3.0.0-5build1 in amd64 (Release)
- ghemical 3.0.0-5build1 in arm64 (Proposed)
- ghemical 3.0.0-5build1 in arm64 (Release)
- ghemical 3.0.0-5build1 in armhf (Proposed)
- ghemical 3.0.0-5build1 in armhf (Release)
- ghemical 3.0.0-5build1 in ppc64el (Proposed)
- ghemical 3.0.0-5build1 in ppc64el (Release)
- ghemical 3.0.0-5build1 in s390x (Proposed)
- ghemical 3.0.0-5build1 in s390x (Release)