๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Molecular dynamics with constraints

โœ Scribed by M.K Memon; R.W Hockney; S.K Mitra


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
533 KB
Volume
43
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Activation energies by molecular dynamic
โœ Emanuele Paci; Giovanni Ciccotti; Mauro Ferrario; Raymond Kapral ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 523 KB

Recently Tobias and Broods introduced a method to compute by molecular dynamics with constraints the probability density P(r) = (&r-7)) associated with rate values i of a spatial coordinate r. In this Letter we extend their approach to the case of a general reaction coordinate C(r), an arbitrary fun

A Generalized Non-iterative Matrix Metho
โœ Makoto Yoneya ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 87 KB

A generalization of the previously proposed non-iterative matrix method (NIMM) for constraint molecular dynamics simulations is presented. The resultant generalized version of NIMM (gNIMM) makes possible the constraint force calculation with exactly the same procedure (subroutine) for various "Verle