Recent developments and applications of the CHARMM force fields
نویسندگان
چکیده
منابع مشابه
Symmetrization of the AMBER and CHARMM force fields
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.
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ژورنال
عنوان ژورنال: WIREs Computational Molecular Science
سال: 2011
ISSN: 1759-0876,1759-0884
DOI: 10.1002/wcms.74