| プログラム番号 | P111 |
|---|---|
| プロクラム名 | BS/Kesshou(Version 1.0) |
| 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. |
| 使用言語 | FORTRAN 77 |
| ハードウェア | No Restriction |
| 頒布価格 | 無 料 |
| 入手方法 | ダウンロード希望 |
| Access | Times |