CGenFF 2b7 can now be downloaded from the CGenFF download page as well as the MacKerell lab's force field page. This is a minor update, issued mainly for compatibility with the new version 0.9.6 of the CGenFF program. Here is an incremental list of changes since CGenFF version 2b6 (copy-pasted from the download page):
  • Introduced 4 new atom types for 5-membered rings with exocyclic double bonds such as fulvene and azaprotoanemonin. This was necessary for compatibility with the improved assignment of substituted 5-membered ring parameters by analogy in version 0.9.6 of the CGenFF program.
  • Added basic ketal model compounds and parameters (RESI DMOP and DMBU)
  • Added basic neutral enamine model compound and parameters (RESI AMET)
  • Fixed a conjugated double bond parameter for beta-substituted enals
  • Fixed H-N-H angle force constant in neutral amines
  • Slightly tweaked C-N reference distance in protonated primary amines
  • Uniformized dihedral parameters that control wagging motions of 3-substituents on pyridine rings
  • Updated charges on RESI 3ACP