Authors
V. Ganesh (Australian National University)
Abstract
A sizable number of computational chemists (physicists, biologists and material scientists alike) use a wide variety of tools to perform computation, visualization and presentation. Many a times these are incompatible with each other, necessitating reliance on, often cumbersome, external tools to perform appropriate conversions. A few of the computational chemists also use myriad programming environments to develop new computational codes or visualization tools. However, there is no environment that succinctly amalgamates programming environments and various tools available to a computational chemist, which many a times hinders easy integration and rapid application development.
MeTA Studio, an opensource, cross-platform, programmable environment initially targeted towards computational chemists, intends to address this issue by promoting easy re-usability of codes and ways to develop new applications and methods based on existing code base. The platform consists of components that a computational chemist will need on a day-to-day basis: a molecule visualizer, graph plotting APIs, scripting support (via. BeanShell, Jython and Scheme), a workspace environment, a collaboration framework and simple networking APIs. MeTA Studio environment can be either used as a tool, or programmed to include additional functionality that are not already present, allowing researchers to have a fully customizable environment to experiment, collaborate and evolve the base platform.
These functionalities of MeTA Studio are being currently used in many projects in the form of a tool (particularly as a support for divide-and conquer type quantum chemistry applications), as a support for a few web applications for computational chemists (WebProp and WebMTA) and as a framework for research into development of quantum chemistry codes for alternative and novel hardwares. Given the wide applicability and ease of use of the components built into MeTA Studio, it is but tempting to pun the environment as “fast food” for computational chemists.
About the speaker
V. Ganesh did his Ph. D. in development of methods for ab initio treatment of large molecules from University of Pune, India. With a pure computer science background, he felt the need for a programmable environment which could help test out his ideas and collaborate effectively with his peer computational chemists. This lead him to develop MeTA Studio, which has been of use even for his Postdoctoral research at Australian National University. When he is not coding for MeTA Studio or thinking of interesting research problems, he is either writing on his Blog, listening to Indian Classical or traveling.