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Logo of nihpaAbout Author manuscriptsSubmit a manuscriptHHS Public Access; Author Manuscript; Accepted for publication in peer reviewed journal;
 
J Chem Theory Comput. Author manuscript; available in PMC 2017 September 15.
Published in final edited form as:
J Chem Theory Comput. 2017 January 10; 13(1): 392.
Published online 2016 December 19. doi:  10.1021/acs.jctc.6b01188
PMCID: PMC5597956
NIHMSID: NIHMS903430

Correction to Variational Optimization of an All-Atom Implicit Solvent Force Field To Match Explicit Solvent Simulation Data

In our original manuscript,1 we stated that the following torsion correction was applied to the backbone angle ψ in EEF1-SB:

Eψ=kψ(1+cos(ψδ))
(1)

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:

Eψ=kψ(1+cos(ψδ)),
(2)

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:

NCCT1CT1
NCCT1CT2
NCCT1CT3
NH1     C     CT1     CT1
NH1     C     CT1     CT2
NH1     C     CT1     CT3

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.

References

1. Bottaro S, Lindorff-Larsen K, Best RB. J Chem Theor Comput. 2013;9:5641–5652. [PMC free article] [PubMed]