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J Comput Chem. 2010 May;31(7):1402-9. doi: 10.1002/jcc.21425.

Symmetrization of the AMBER and CHARMM force fields.

Author information

1
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

Erratum in

  • J Comput Chem. 2012 Oct 15;33(27):2209.

Abstract

The AMBER and CHARMM force fields are analyzed from the viewpoint of the permutational symmetry of the potential for feasible exchanges of identical atoms and chemical groups in amino and nucleic acids. In each case, we propose schemes for symmetrizing the potentials, which greatly facilitate the bookkeeping associated with constructing kinetic transition networks via geometry optimization.

PMID:
20082393
DOI:
10.1002/jcc.21425

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