Pilot applications

by admin — last modified 2010-02-25 10:18

This section contains information about the pilot applications, which were selected and gridified in the framework of the BalticGrid-II project.

NWCHEM (BNTU) – NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory, USA. NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations, like ceolite properties, properties of acids, properties of medications, etc. The software will be used for the development of specific models for quantum-, nano- and mesoscopic level of computing.

CORPLT – Corpus of Academic Lithuanian (VU) – The corpus will be designed as a specialized corpus for the study of academic Lithuanian and it will be the first synchronic, corpus of academic written Lithuanian in Lithuania. It will be a major resource of authentic language data for linguistic research of academic discourse, for interdisciplinary studies, lexicographical practice, and terminology studies in theory and practice. The compilation of the corpus will follow the most important criteria: methods, balance, representativeness, sampling, TEI P5 Guidelines, etc. The GRID application will be used for testing algorithms of automatic encoding, annotation and search-analysis steps. Encoding covers recognition of text parts (sections, titles, etc.) and correcting of text flow. Linguistic annotation consists of part of speech tagging, part of sentence tagging, etc. Search-analysis part deals with complexity level of the search, and tries to distribute and effectively deal with the load for corpus services.

ESSM (IMCS UL) - LatvianGrid system is used for Comparison of Protein Structures (CoPS) using Evolutionary Secondary Structures Matching (ESSM) algorithm. ESSM algorithm can automatically identify different types of protein structure mutations between pair of proteins. For exploration of evolution of protein structures all-against-all comparison have to be done. Grid computing gives the possibility to process the whole protein database like CATH (the number of pairwise comparisons is few billions).

Information about other applications grid enabled can be found at the BG-II Users' Forum web site.