Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)]

Freedman, HollyMartel, PauloCruzeiro, Leonor2014-03-052014-03-052011-10-07Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor. Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)], Physical Review B, 84, 13, 1-2, 2011.1098-0121AUT: PMA01479; LHA01632http://hdl.handle.net/10400.1/3574In the GROMACS codemodifications, instead of the nanometer unit for the distance that is standard in GROMACS, a unit of 1 °A was previously assumed. This led to dipole-dipole interactions between amide I vibrations at different sites and the interaction energies of the amide I vibration with the protein hydrogen bonds being overestimated, respectively, by three orders and by one order of magnitude.engErratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)]journal article2014-02-27http://dx.doi.org/10.1103/PhysRevB.84.139902