| プログラム番号 | P024 |
|---|---|
| プロクラム名 | ECEPP83 |
| 著者 | H. Chuman (Kureha Chemical) and F. A. Momany (Polygen) documented by T. Kubota (Fujitsu), M. Hagiwara (Fujitsu) and H. Chuman (Kureha Chemical) |
| 所属と連絡先 | 呉羽化学工業株式会社 〒160 東京都新宿区百人町3-25-1 サンケンビル TEL: 03-362-7329 |
| 目的 | In 1975 the program ECEPP (Empirical Conformation Energy Program for Peptides)(QCPE#286) was introduced to study polypeptide structure. Several discrepancies between observed and calculated result have since been found. The ECEPP potentials were completely corrected by using the ab initio molecular orbital method and recent observed data. The ECEPP83 program with new potential functions and parameters has been found to reproduce the various observed results reported in the reference (P. 26 in the manual).(It is recommended to refer the references and the ECEPP manual.) |
| 参考文献 | |
| 使用言語 | FORTRAN IV (~4270 cards) |
| プログラムの大きさ | |
| ハードウェア | FACOM M-380 |
| プログラム性能上の制限 | Amino acid residues : up to 32 (include end groups) Atoms : up to 300 |
| 製作責任者 | |
| 媒体 | フロッピーディスク（５インチ，又は3.5インチ，2HD，MS−DOSファイル） |
| 頒布価格 | 無 料 |
| 付記 | Abstract Manual with input description Sample input and output：Included in the manual |