Out-of-plane bend potential

Raimondas raimondas... at gmail.com
Tue Aug 10 03:12:55 CEST 2010


Dear Developers and Users,

I have two questions regarding the out-of-plane bend potential
(CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / OPBEND).

1. Keyword ATOMS require 4 atomic kinds. Which one is defined as the
central atom?

2. What definition is used for PHI angle?

Cheers,

Raimondas




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