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In our original manuscript,1 we stated that the following torsion correction was applied to the backbone angle ψ in EEF1-SB:
We would like to clarify that in order to avoid applying the correction to the special cases of glycine and proline, we did not implement it directly on the ψ torsion angle N-C-CA-N, but to the angle ψ′ (N-C-CA-CB), which, to a good approximation, is related to ψ by a constant phase offset. Thus the term implemented was:
in which kψ has the value given in the manuscript, and δ′=−103°. This correction term was applied to the angles defined by the following atom types:
This includes all standard amino acids except for PRO, GLY, GLU, GLP and HSP.
To clarify the implementation, we have included the CHARMM force field files as supporting information with this correction.