CGenFF 3.0.1 can now be downloaded from the MacKerell lab's force field page. This is the first release of CGenFF (i.e. CGenFF is no longer beta). It improves upon 2b8 by introducing support for a number of important functional groups and improving support for a number of cyclic moieties, and is compatible with the new version 1.0.0 of the CGenFF program at Here is an incremental list of changes since CGenFF version 2b8 (copy-pasted from the CGenFF download page):

  • Introduced basic support for "bipyrrole-type" sp2-sp2 single bonds between 5-membered rings through new atom types CG2R57 and NG2R57 ; more fine-grained support in the making
  • Added terminal alkyne model compound (RESI PRPY) with new atom type CG1T2 and associated parameters (contribution by Madhurima Jana); tweaked disubstituted alkyne 2BTY
  • Added support for sulfamate anion; tweaked CG331 NG2S3 parameter based on X-ray survey, which also improves phosphoramidates (RESI PHA)
  • Added support for sulfamide (contributed by Ting Ran)
  • Added model compound N-acetyltaurine and parameters, and reintroduced taurine patch for bile acids
  • Introduced basic isocyanate support; tweaked CG2O7 OG2D5 to be a compromise between isocyanate X-ray survey data and CO2
  • Extended support for "biphenyl" inter-aromatic single bonds to heterocycles, including "bipyridine-type" bonds through the new atom type NG2R67 (contribution by Ignacio Soteras Gutiérrez)
  • Added semi-flexible 5-membered rings cyclopentene (contributed by Madhurima Jana), oxolan-2-one, 5H-furan-2-one and 3H-furan-2-one (RESI CYPE GBL B2FO A2FO , respectively) and parameters
  • Added a series of heteroaromatic rings and bicycles (contributed by Ignacio Soteras Gutiérrez)
  • Added basic support for azide-alkyne Huisgen cycloaddition "click chemistry" products through model compound 1-ethyl-1,2,3-trizaole and parameters
  • Added support for methylthio substituents on heterocycles (contribution by Ignacio Soteras Gutiérrez)
  • Added model compound N-benzylacetamide and parameters (contributed by Ignacio Soteras Gutiérrez)
  • Added bicarbonate model compound and parameters
  • Renamed RESI AP2 to APNH, TP2 to PNH2 and PRES SAHC to SAH to avoid naming conflicts with CHARMM36 residues
  • Fixed wrong ACCE record in RESI ATP (does not influence the energetics)

Last edited by Kenno; 04/20/15 06:58 PM. Reason: introduced circular intra-forum reference :-P