2016H66 Force Field

Content

The files of the GROMOS-compatible 2016H66 force field are available for download in the table below.

• Reference: B.A.C. Horta, P.T. Merz, P.F.J. Fuchs, J. Dolenc, S. Riniker & P.H. Hünenberger. A GROMOS-compatible force field for small organic molecules in the condensed phase: The 2016H66 parameter set. J. Chem. Theory. Comput., 2016, 12, 3825−3850
  
• The 2016H66 files in GROMOS format are already available.
• The 2016H66 files in GROMACS format are available only for the 62 organic molecules.
  

Important remarks

• For the 62 organic molecules (+cyclohexane) considered in the 2016H66 article, the files provided are exactly those used in the article (the GROMOS mtb files used in the article for 53A5 and 53A6 are also included).
  
• For the biomolecules (+ions,solvents), the files provided are as described in the Appendix of Suppl A in the article; keep in mind, however, that the biomolecular component has only undergone preliminary tests and not yet a thorough validation.
• For the peptides and proteins, the description of the peptide linkage in 2016H66 is currently being revised/improved; we advise users to wait for the release of a revision 2016H66r1 (fall 2016), which will include a more appropriate (possibly residue-specific) peptide patch.