ACD/3D Viewer

How It Works

The 3-D optimization algorithm which allows the planar (2D) structure from ChemSketch to be rapidly translated into a realistic 3-dimensional structure is based on modified molecular mechanics which take into account bond stretching, angle bending, internal rotation, and van der Waals non-bonded interactions. It produces 3D models as accurate as classical molecular mechanics but with greater speed. Modifications include minor simplification of potential functions and enforcement of the minimization scheme by additional heuristic algorithms for dealing with "bad" starting conformations.
This makes ACD/3D Viewer exceptionally reliable: no matter how unrealistic the starting structures, you always get reasonable 3D conformations with tetrahedral Csp³, planar Csp² and aromatics, linear Csp, pyramidal amine, staggered C-C bonds, etc. The closest predecessor to the implemented force field method is that of CHARMM (J. Comput. Chem., 1983, 4, 187; J. Am. Chem. Soc. 1992, 114, 801). ACD/3D Viewer's minimization is based on the Fletcher-Reeves conjugated gradients method.

A Great Way to Get Pre-optimized Configurations

ACD/3D Viewer is an excellent choice if you want to go from 2 to 3 dimensions in chemical representations as easily as possible.

ACD/3D Viewer is an excellent choice if you want beautiful 3D display with customizable colors and atomic and bond parameters.

ACD/3D Viewer is an excellent choice if you want to quickly obtain pre-optimized 3D models to use as good starting configurations in other modeling programs. Especially for exacting optimization of geometry using traditional molecular mechanics, molecular dynamics, or quantum mechanics. A great way to save time and avoid the problem of local minima.