These libraries make possible interaction with the molecular model displayed on the screen. These libraries have become widespread, on many architectures, and this commonness ensures the portability of luscus code on all common computer platforms and operating systems. User interface is created with the gtk+ library, and 3D visual display is made with the OpenGL programming library. Luscus keeps all capabilities of GV and includes new features and improvements, but with more friendly and intuitive interface. GV has only primitive user interface provided by OpenGL/glut library. It is based on GV code, which was the main GUI for MOLCAS during the last decade. Luscus is easy to learn and easy to use program. It leads to a light-weighted graphical program which can be easily installed on virtually any platform. This technology increases the flexibility, since implementing a new format for a file with chemistry related data can be done without changing of GUI, but by adding or modifying of the corresponding plug-in.Īnother consideration we used in the design of luscus code is the portability and the minimal dependence on external graphical libraries. These plug-ins are usually simple programs (or scripts) which are performing simple tasks of converting data from one format to another. Luscus uses external plug-ins for reading and writing files. By design luscus communicates with a computational code via transparent and simple interface allowing easy integration with other programs as well, which makes it a universal tool for computational chemists. The graphical interface is designed and is written to match computational package, MOLCAS, which includes a set of computational codes for various quantum chemical calculations from Hartree-Fock (HF) and Density Functional Theory (DFT) to the multiconfigurational theory and the coupled cluster theory. Luscus is a novel program for molecular modelling and analysis of results from quantum-chemical program packages. Although a graphical package, which is tightly bound to a computational code, has an obvious advantage, the end user might find inconvenient the necessity to learn a separate interface for any new code. It is usually the case for the commercial software: GaussView, TmoleX, Spartan and others. Another group includes GUI developed exclusively for specific computational software. However, the integration level between general purpose GUI and the computational codes is usually very restricted. The clear advantage of these projects is a generic interface, and thus, an easy learning curve for the novice users. These graphical programs can perform visualisation of coordinates and some computed properties. The first group includes molden, rasmol, avogadro and many others. Graphical user interfaces used in quantum chemistry (and in MM/MD simulations) can be classified as a general tools (not connected to any particular code), or specific to some particular computational code. Many advanced computational techniques, for example, multiconfigurational methods in quantum chemistry, require intermediate steps, with verification and altering intermediate results to be reused in the following up calculations. This is especially the case if the study can not be performed as a “black box” calculation. Without advanced graphical tools, designed for a specific branch of computational codes, it is very complicated task to create an input and proceed with calculations.Īlthough 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 also extremely important. Computational possibilities of modern software routinely used in the quantum chemistry and the molecular mechanics and dynamics (MM/MD) can handle very large molecular systems containing hundreds or thousands of atoms. Visualisation of various data in theoretical chemistry plays an important role in the conduction of modern scientific research in the field.
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