[CP2K:2791] Out-of-plane bend potential

Laino Teodoro teodor... at gmail.com
Tue Aug 10 06:56:28 CEST 2010


Dear Raimondas,

Please see:

     !   "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.
Regards,
Teo

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?
>
> Cheers,
>
> Raimondas
>
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