Search Results for "coordinate"

Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.

...(gecoor) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich A problem that arises when applying specific strain fields to nanostructures is knowing the atomic coordinate positions that produce the required structural parameters, such as bond lengths and angles. Due to this, a simple-to-use program is implemented within a command-line, for both Linux and MS Windows environments, to generate atomic coordinate files for later use in first-principles simulation codes. The program considers monatomic armchair nanotubes, and the geometric parameters considered are: the length of the bonds perpendicular to the tube axis, the length of the non-perpendicular bonds, and the angle between two non-perpendicular bonds."

DRCS (Dimensionless Reaction Coordinate Software) calculates a dimensionless reaction coordinate for chemical reactions that can be used to classify transition states (and other geometries along a reaction path) as either early or late.