| プログラム番号 | P111 |
|---|---|
| プロクラム名 | BS/Kesshou(Version 1.0) |
| 著者 | Eiji Osawa, Petko M.Ivanov, Hitoshi Goto, Masaru Yamamoto, Jerzy Ruzinski and Akihiro Aoki |
| 所属と連絡先 | Eiji Osawa : Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441, Japan TEL : +81-532-6881, FAX : +81-532-48-5588 |
| 目的 | This program is based upon an well-known molecular mechanics program BIGSTRON3 (QCPE #514) originally written by R. B. Nachbar Jr. and K. Mislow. The present version has since been extensively debugged and modified in the course of more than a decade in our laboratory. MM programs originally included in BIGSTRON3 has been almost completely rewritten, and MM3 potential functions and parameters have been implemented. Recent addition of a crystal optimization routine based on a new algorithm prompted us to put the whole package in public domain under a new code name BS/Kesshou. This version of Kesshou allows one to optimize a known crystal of polar as well as non-polar organic molecules. |
| 参考文献 | E. Osawa, et al. manuscript in preparation. P. M. Ivanov, submitted for publication in J. Mol. Struct. E. Osawa, in 'Reactivity in Molecular Crystals', Y. Ohashi(Ed.), Kodansha, Tokyo/VCH, Weinheim,1993,P.1-9. |
| 使用言語 | FORTRAN 77 |
| プログラムの大きさ | |
| ハードウェア | No Restriction |
| プログラム性能上の制限 | |
| 製作責任者 | Eiji Osawa, Petko M.Ivanov, Hitoshi Goto, Masaru Yamamoto, Jerzy Ruzinski and Akihiro Aoki |
| 媒体 | フロッピーディスク |
| 頒布価格 | 無 料 |
| 使用条件 | No particular restrictions Fellow the general rule orf JCPE. We appreciate appropriate citationwhen results are published in scientific journals. |