Abstract
The novel program for graphical display and editing of molecular systems, luscus, is described. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus is able to visualise dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to reveal a geometrical feature or a physical quantity. The program is developed as a graphical interface for the MOLCAS program package, however its adaptive nature makes possible to use luscus with other computational program packages and chemical formats. All data files are opened via simple plug-ins which makes easy to implement a new file format in luscus. The easiness of editing molecular geometries makes luscus suitable for teaching students chemical concepts and molecular modelling.Graphical Screenshot of luscus program showing molecular orbital.Electronic supplementary materialThe online version of this article (doi:10.1186/s13321-015-0060-z) contains supplementary material, which is available to authorized users.
Highlights
Visualisation of various data in theoretical chemistry plays an important role in the conduction of modern scientific research in the field
The majority of graphical user interface (GUI) programs used in quantum chemistry have a focus on the preparation of initial molecular geometry, the post processing and visualisation of the results is extremely important
We introduced a new file format for interaction between luscus and computational software, which is based on XML mark-up
Summary
Visualisation of various data in theoretical chemistry plays an important role in the conduction of modern scientific research in the field. The most widespread file format in computational chemistry is so called XYZ file, which is used for the definition of atomic Cartesian coordinates. We introduced a new file format for interaction between luscus and computational software, which is based on XML mark-up.
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