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ghemical


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OS: Linux, ...

License: Freeware. GPL





Features:

Compute energy and gradient using :
o quantum mechanical methods
Ab Initio methods provided by MPQC.
Semi-Empirical methods provided by MOPAC7.
o 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 :
o Geometry Optimization.
o Molecular Dynamics.
o Conformational Searching :
Random Search.
Systematic Search.
Monte Carlo Search.
o Other options for QM methods :
Stationary State Search.
Transition State Search.
Population Analysis.


Interfaces to external programs :
o GAMESS.

Many file import/export features provided by OpenBabel.

OpenGL graphics presentations :
o molecular graphics presentations :
Ball-And-Stick.
Van der Waals.
Cylinders.
Wireframe.
o molecular editing tools :
add and remove atoms and bonds.
add or remove Hydrogens automatically.
sequence builder and identifier
o measurement tools for measuring :
distances.
angles.
torsions.
o visualization options :
colored planes.
colored surfaces.
volume rendering.
protein ribbon models.
o 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.

http://www.uku.fi/~thassine/projects/ghemical/



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