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Missing Dihedral Parameters

  • gandhiforbes
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7 years 10 months ago #116 by gandhiforbes
Dear Sir,
I am working with a simple organic molecule hydroxyacetone (CH3)(C=O)(CH2)(OH) using TraPPE-UA force field.
But the force field parameters for dihedral is not available.
I am using gaussian software to scan the dihedrals. i am trying to use the following form of dihedral:

Old style OPLS Cosine Series.

Utorsion(φ) = torcoeff(0) + torcoeff(1)*[1 + Cos(φ)] + torcoeff(2)*[1 - Cos(2φ)] + torcoeff(3)*[1 + Cos(3φ)]

But with the above form i am not able to fit the gaussian generated energy vs dihedral curve.

Should i use the all atom form of the molecule or united atom form of molecule for dihedral scanning?

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