From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Jun 01 2009 - 09:46:39 CDT
On Mon, 2009-06-01 at 10:44 -0400, KIRTANA S wrote:
> This is my parameter file , I have my parameters for gold .Can you
> tell me why its not recognizing
those are all _bonded_ parameters.
the error message was about vdW, i.e. non-bonded interactions.
i don't see any at all. you'll also need them for the other
atom types.
axel.
> BONDS
> !
> !V(bond) = Kb(b - b0)**2
> !
> !Kb: kcal/mole/A**2
> !b0: A
> !
> !atom type Kb b0
> !
> !gold sulphur section 1
>
> Au S 198 2.531
> S C 205 1.836
>
>
> ANGLES
> !
> !V(angle) = Ktheta(Theta - Theta0)**2
> !
> !V(Urey-Bradley) = Kub(S - S0)**2
> !
> !Ktheta: kcal/mole/rad**2
> !Theta0: degrees
> !Kub: kcal/mole/A**2 (Urey-Bradley)
> !S0: A
> !
> !atom types Ktheta Theta0 Kub S0
> !
>
> !gold sulphur section 2
>
> S C C 124.28 114 ! ALLOW ALI SUL ION
> Au S C 46.347 109 ! ALLOW ALI SUL ION
>
> DIHEDRALS
> !
> !V(dihedral) =Kchi (1 + cos(n(chi) - delta))
> !
> !Kchi : kcal/mole
> !n: multiplicity
> !delta: degrees
> !
> !atom types Kchi n delta
>
> S C C C 0.31 2 180
> Au S C C .22 2 -19
>
>
> END
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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