| Autor: |
Wakelin, J., Murray-Rust, P., Tyrrell, S., Zhang, Y., Rzepa, H. S., García, A. |
| Předmět: |
|
| Zdroj: |
Molecular Simulation; Apr2005, Vol. 31 Issue 5, p315-322, 8p |
| Abstrakt: |
High-throughput computation of molecules and crystals is supported through an XML infrastructure based on Chemical Markup Language (CML). Tools have been developed for the automatic creation of job input and the extraction of structured XML information from the output. The approach is generic and supports several languages (Java, C++, Python, FORTRAN) so that “black-box” modules can be created. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
