G_hbond gromacs online manual

Description¶. gmx hbond computes and analyzes hydrogen bonds. Hydrogen bonds are determined based on cutoffs for the angle Hydrogen - Donor - Acceptor (zero is extended) and the distance Donor - Acceptor (or Hydrogen - Acceptor using -noda).OH and NH groups are regarded as donors, O is an acceptor always, N is an acceptor by default, but this can be switched using -nitacc. Berendsen, Gromacs User Manual version , Nijenborgh 4, AG Groningen, The Netherlands. Internet: www.doorway.ru () or, if you use BibTeX, you can directly copy the following: @Manual{gmx30, title = "Gromacs {U}ser {M}anual version ", author = "David van der Spoel and Aldert R. van Buuren and. g_hbond: computes and analyzes hydrogen bonds: g_order: computes the order parameter per atom for carbon tails: g_principal: calculates axes of inertia for a group of atoms: g_rdf: calculates radial distribution functions: g_saltbr: computes salt bridges: g_sas: computes solvent accessible surface area: g_sgangle: computes the angle and distance between two groups: g_sorient.

GROMACS教程：漏斗网蜘蛛毒素肽的溶剂化研究：Amber99SB-ILDN力场. 原始文档: John E. Kerrigan (jkerriga@www.doorway.ru, kerrigje@www.doorway.ru) 版本 版本. 参考译文: 梁 (leunglm@www.doorway.ru) 增加gmxx版本命令, 由 汪洋 测试提供. 感谢 陈孙妮 修订翻译. Its a script that can read hydrogen bond from hydrogen bond maps file .xpm) generated by g_hbond. It gave an output list of donors-acceptor pair with percentage of occupancy. GROMACS Tutorial 1 GROMACS Introductory Tutorial Gromacs ver Author: John E. Kerrigan, Ph.D. AST/IST, University of Medicine and Dentistry of NJ Hoes Lane Piscataway, NJ Phone: () ­ Fax: () ­ Email: kerrigje@www.doorway.ru

gmx hbond computes and analyzes hydrogen bonds. Hydrogen bonds are determined based on cutoffs for the angle Hydrogen - Donor - Acceptor (zero is extended) and the distance Donor - Acceptor (or Hydrogen - Acceptor using -noda). OH and NH groups are regarded as donors, O is an acceptor always, N is an acceptor by default, but this can be. g_hbond: computes and analyzes hydrogen bonds: g_order: computes the order parameter per atom for carbon tails: g_principal: calculates axes of inertia for a group of atoms: g_rdf: calculates radial distribution functions: g_saltbr: computes salt bridges: g_sas: computes solvent accessible surface area: g_sgangle: computes the angle and distance between two groups: g_sorient. Option -g fits the data to the function given with option -fitfn. Option -power fits the data to b t^a, which is accomplished by fitting to a t + b on log-log scale. All points after the first zero or with a negative value are ignored. Option -luzar performs a Luzar Chandler kinetics analysis on output from g_hbond.