Grid-based computational chemistry application integrated system

Abstract

The invention discloses a grid-based computational chemistry application integrated system, which comprises distributed chemical resource modules, a grid middleware module and an operation interface module. The chemical resource modules are distributed at different grid nodes and include computing resources provided with computational chemistry application software and chemistry knowledge units with conceptions and methods relative to the chemistry field. The grid middleware module realizes share and collaboration of resources, forms a computing platform having performance higher than that of the single machine, and comprises a service interface unit, an operation dispatching unit and a knowledge base unit. The operation interface module comprises a molecular modeling unit for transforming molecular models into data structures inside computers, a molecular visualization unit for displaying three-dimensional structure of molecules, an operation managing unit for assisting users to submit operations to the grid and monitoring, operating and downloading the operations, and a management community unit. Molecular modeling, visualization, computing and result acquisition can be realized for users by the system, so that the users enjoy the convenient one-stop service.

Description

technical field [0001] The invention belongs to the field of computational chemistry, and is a computational chemistry application integration scheme utilizing grid technology and visualization technology. Background technique [0002] At present, there are hundreds of applications in the field of computational chemistry, but each application focuses on different directions. Even some mainstream applications have different calculation methods. For example, Gaussian, Molpro, and Q-Chem focus on non-empirical methods. (Non-empirical Methods); AMPAC, MOPAC, WebMO focus on semi-empirical methods (Semiempirical Methods); Alchemy, AMBER, Tinker focus on molecular mechanics and force field (Molecular Mechanic&Force Field); GROMACS, NAMD focus on molecular dynamics Calculation of (Molecular Dynamics). However, computational chemists often need a variety of software to complete calculation tasks at the same time, but various softwares are heterogeneous and have differences in comput...

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Problems solved by technology

[0004] Installing multiple computational chemistry software on the same host has compatibility issues; large-scale, time-consuming jobs far exceed the computing power of a single machine

[0005] At present, there is no similar system to integrate computational chemistry resources in China

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