TY  - JOUR
AU  - Strodel, Birgit
AU  - Khalili, Mey
AU  - Trygubenko, Semen
AU  - Fejer, Szilard N.
AU  - Wales, David J.
AU  - Małolepsza, Edyta
TI  - Symmetrization of the AMBER and CHARMM force fields
JO  - Journal of computational chemistry
VL  - 31
IS  - 7
SN  - 1096-987X
CY  - New York, NY [u.a.]
PB  - Wiley
M1  - FZJ-2013-02978
SP  - 1402-1409
PY  - 2010
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000276918800007
DO  - DOI:10.1002/jcc.21425
UR  - https://juser.fz-juelich.de/record/134963
ER  -