Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

NAMD-lite

We implement each of the methods in the NAMD-lite package [170, 302], and observe the effect of discretization error (if any) on computed averages. We initially consider the alanine dipeptide molecule in a vacuum, without boundary conditions, at T = 300 K for a fixed time interval of 2.5 ns. The CHARMM22 forcefield [246] (giving parameters for the governing potential energy functions) is used to compute force interactions. [Pg.309]

Hardy, D. NAMD-Lite. University of Illinois at Urbana-Champaign, http //www.ks.uiuc.edu/ Development/MDTools/namdfite/ (2007)... [Pg.426]

See other pages where NAMD-lite is mentioned: [Pg.320]    [Pg.320]   
See also in sourсe #XX -- [ Pg.309 , Pg.321 ]



SEARCH



LITE

© 2024 chempedia.info