A WORLD-WIDE-WEB SERVICE FOR CALCULATING APPROXIMATE AMBER C-C AND C-N BOND STRETCHING AND TORSIONAL PARAMETERS

Authors
EDVARDSEN O
Citation
O. Edvardsen, A WORLD-WIDE-WEB SERVICE FOR CALCULATING APPROXIMATE AMBER C-C AND C-N BOND STRETCHING AND TORSIONAL PARAMETERS, Computers & chemistry, 20(4), 1996, pp. 483-484
Citations number
5
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
20
Issue
4
Year of publication
1996
Pages
483 - 484
Database
ISI
SICI code
0097-8485(1996)20:4<483:AWSFCA>2.0.ZU;2-V
Abstract
A computer program implementing linear interpolation for the purpose o f calculating approximate C-C and C-N bond stretching and twofold tors ional parameters for the AMBER force fields has been constructed. The computer program is based on published data from the Kollman group, an d the method has been extended to enable the use of pi-bond orders for parameter calculation. The computer program is available for use thro ugh a user-friendly World-Wide Web page. Copyright (C) 1996 Elsevier S cience Ltd