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

摘要

In the GROMACS code modifications, 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. In addition, the quantum mechanical force terms were overestimated because, through the same error, the sites defined as hydrogen-bonded in the protein were not properly identified.