Just in case someone missed
Alex' announcement in the new sticky topic, the CGenFF program for automatic atom typing and assignment of parameters and charges by analogy is finally available! At the time this announcement is written, the available version of the CGenFF program is 0.9.0, which requires CGenFF version 2b6.
CGenFF 2b6 can now be downloaded from
the CGenFF download page as well as
the MacKerell lab's force field page. Here is an incremental list of changes since CGenFF version 2b5 (copy-pasted from the download page):
- Reorganization of improper dihedrals; impropers are now assigned using simple consistent rules and wildcards have been eliminated. Many parameters were tweaked and many compounds changed energy because of this.
- Renumbered atom types following the insertion of two new sulfur types (see below) - old psf files are henceforward invalid
- Added sulfonamide parameters
- Added sulfone parameters
- Added sulfoxide parameters
- Added anionic sulfonate parameters
- Added limited support for sulfonic esters
- Added parameters for ketones conjugated to double bonds and aromatic rings; slight tweak of existing ketone parameters
- Added aliphatic and aromatic amidinium parameters
- Added parameters for acyclic enol ethers
- Fixed more inconsistencies in conjugated double bond parameters - in particular, cyclic enol ethers should be better-behaved
- Fixed a few minor inconsistencies in torsional paramters for amides of aliphatic carboxylic acids (acetamide, propanamide, butyramide,...)
- Miscellaneous new model compounds:
- p-cyanotoluene (RESI 4CYT)
- trimethylamine N-oxide (RESI TMAO)
- dimethylpropanamide (RESI DMPR)
- pentamidine (RESI PNTM)
- Changed the names of the following residues so that they don't coincide with other CHARMM force fields anymore:
- ALAD → AANM
- GLYP → AAPM
- DMPA → DMEP
- CHL1 → CLOL
- CHNS → CLNS
- CHM1 → CLM1
- Rounded "3rd digit" charges in 3-fluoropyridine (RESI 3FLP) for improved portability
- Updated default nonbonded settings to fshift & vfswitch
