Big Chemical Encyclopedia

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

Articles Figures Tables About

Polak-Ribiere conjugate-gradient minimization

Inc., 2000, USA. The geometry optimizations used a Polak-Ribiere conjugated gradient algorithm for energy minimization in vacuum or water, with a final gradient of 0.1 kcal/A mol. The periodic box of water molecules comprises 216 water molecules in all calculations... [Pg.44]

In the Refinement step, the accepted test configurations generated from the previous Site-Search step wiU be minimized using the Polak-Ribiere non-Unear conjugate gradient algorithm (Press etal., 1988) with equation 1 (Hellinga Richards, 1991). [Pg.131]

See other pages where Polak-Ribiere conjugate-gradient minimization is mentioned: [Pg.242]    [Pg.16]    [Pg.242]    [Pg.16]    [Pg.43]    [Pg.19]    [Pg.63]    [Pg.30]    [Pg.210]    [Pg.133]    [Pg.165]    [Pg.43]    [Pg.45]    [Pg.63]    [Pg.257]    [Pg.490]   


SEARCH



Conjugate gradient

Conjugate gradient minimization

Conjugated gradients minimization

Polak

Polak-Ribiere conjugate gradient

Polak-Ribiere minimizer

© 2024 chempedia.info