:Ghemical

{{Infobox software

| name = Ghemical

| logo =

| screenshot = 250px

| caption = A screenshot of Ghemical 3.0.0

| developer = [http://bioinformatics.org/ghemical/ghemical/authors.html Ghemical authors]

| released = {{Start date and age|2000|4|11|df=yes}}{{cite web |title=[ViewVC] Annotation of: ghemical/trunk/CHANGES |url=https://bioinformatics.org/cgi-bin/cvsweb.cgi/ghemical/trunk/CHANGES?view=markup&pathrev=2 |website=bioinformatics.org}}

| latest release version = 2.0.0

| latest release date = {{Start date and age|2006|df=yes}}{{cite web |title=gchemical |url=http://bioinformatics.org/ghemical/ghemical/index.html |website=bioinformatics.org}}

| repo = http://bioinformatics.org/cgi-bin/cvsweb.cgi/libghemical/

| programming language = C++

| operating system = Unix-like

| language = ?

| genre = Computational chemistry

| license = GPL

| website = [http://bioinformatics.org/ghemical http://bioinformatics.org/ghemical]

}}

Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.{{cite journal|last1=Hassinen|first1=Tommi |last2=Perakyla|first2=Mikael|title=New energy terms for reduced protein models implemented in an off-lattice force field|journal=Journal of Computational Chemistry |date=June 2001 |volume=22|issue=12|pages=1229–1242|doi=10.1002/jcc.1080|s2cid=5073249 }} The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.

The chemical expert system is based on OpenBabel, which provides basis functionality like atom typing, rotamer generation and import/export of chemical file formats.