Naslov
Luscus: molecular viewer and editor for MOLCAS

Autori
Goran Kovačević ; Valera Veryazov

Izvornik
Journal of Cheminformatics (1758-2946) 7 (2015); 16-26

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Molecular modelling; Software; Graphics; Molecular editor; Visualisation

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Računarstvo

POVEZANOST RADA