Download Source Package ghemical:
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**.
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| Architecture | Version | Package Size | Installed Size | Files |
|---|---|---|---|---|
| alpha | 2.95-3+b1 | 1,837.2 kB | 3080 kB | [list of files] |
| amd64 | 2.95-3+b2 | 1,805.0 kB | 2908 kB | [list of files] |
| arm | 2.95-3+b1 | 1,801.6 kB | 2868 kB | [list of files] |
| armel | 2.95-3+b1 | 1,786.0 kB | 2824 kB | [list of files] |
| hppa | 2.95-3+b1 | 1,822.4 kB | 3000 kB | [list of files] |
| i386 | 2.95-3+b1 | 1,791.0 kB | 2760 kB | [list of files] |
| ia64 | 2.95-3+b1 | 1,879.8 kB | 3400 kB | [list of files] |
| mips | 2.95-3+b1 | 1,785.9 kB | 3028 kB | [list of files] |
| mipsel | 2.95-3+b1 | 1,783.8 kB | 3024 kB | [list of files] |
| powerpc | 2.95-3+b1 | 1,814.7 kB | 2904 kB | [list of files] |
| s390 | 2.95-3+b1 | 1,787.2 kB | 2860 kB | [list of files] |
| sparc | 2.95-3+b1 | 1,798.2 kB | 2856 kB | [list of files] |