[CP2K:2791] Out-of-plane bend potential
teodor... at gmail.com
Tue Aug 10 06:56:28 CEST 2010
! "Efficient treatment of out-of-plane bend and improper
torsion interactions in
! MM2, MM3 and MM4 Molecular mechanicsd calculations.", Robert
E. Tuzun, Donald W.Noid,
! Bobby G Sumpter, Chemical and Analytical Sciences Division,
Oak Ridge National
! Laboratory, P.O. Box 2008, Oak Ridge, Tennesse 37831-6497
the central atom is nr. 4.
On 10 Aug 2010, at 03:12, Raimondas wrote:
> 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?
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