粗放的シミュレーション実行に基づく分子設計支援システムの試み

林 亮子; 水関 博志

doi:10.11545/ciqs.2013.0.P6.0

36th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2013.0.P6.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

A trial for molecular design system based on try-and-error running simulations

*Ryoko Hayashi, Hiroshi Mizuseki

Author information

Keywords: molecular simulation, multicore processing

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P6

Details

Abstract

This work aims at a molecular design system based on computer simulations, auto data processing and data mining. From the result of performance evaluation using standard methods on Gaussian09, we confirmed that we can deal with hydrocarbon molecules including several carbon atoms.

Corresponding author

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