The ghemical homepage

Introduction

Ghemical is computational chemistry package, which is licensed under GNU GPL . The ghemical authors are listed here .

Ghemical is implemented using the C++ programming language, and it has a graphical user interface which utilizes the OpenGL graphics interface and the GTK+ multiplatform widget library. Here are some features of the program:

Compute energy and gradient using :
- quantum mechanical methods
  - Ab Initio methods provided by MPQC.
  - Semi-Empirical methods provided by MOPAC7.
- molecular mechanics methods
  - all-atom MM methods (Tripos 5.2 + others).
  - coarse-grained MM for protein molecules [1] (work in progress).
  - optional distance constraints can be applied in MM calculations.
Options for studying a molecular system using :
- Geometry Optimization.
- Molecular Dynamics.
- Conformational Searching :
  - Random Search.
  - Systematic Search.
  - Monte Carlo Search.
- Other options for QM methods :
  - Stationary State Search.
  - Transition State Search.
  - Population Analysis.
Interfaces to external programs :
- GAMESS.
Many file import/export features provided by OpenBabel.
OpenGL graphics presentations :
- molecular graphics presentations :
  - Ball-And-Stick.
  - Van der Waals.
  - Cylinders.
  - Wireframe.
- molecular editing tools :
  - add and remove atoms and bonds.
  - add or remove Hydrogens automatically.
  - sequence builder and identifier :
    - protein sequences.
    - nucleic acid sequences.
- measurement tools for measuring :
  - distances.
  - angles.
  - torsions.
- visualization options :
  - colored planes.
  - colored surfaces.
  - volume rendering.
  - protein ribbon models.
- interactive graphing options :
  - Energy vs. torsion plot.
  - Energy vs. 2 torsions plot.
  - energy level diagram plot.
  - reaction coordinate plot.
"Project View" for viewing/editing the model and related information.
Text window for text-formatted output and logging, and a text command parser/interpreter.
Molecular Weight calculator.
MD Trajectory file viewer.

Screenshots

	The graphical user interface, and an example molecule (acetylsalicylic acid).
	Different views and graphics rendering options demonstrated.
	Protein ribbon models and a stereo display feature demonstrated.
	Since the GTK+ environment can be ported to several operating systems, the program is portable as well (the screenshot is from a Windows/Cygwin system).