We released another update: 1.0.0 , the first non-beta release. The output of this new version should only be used with the new 3.0.1 release of the CHARMM General Force Field. The reasons we now consider the CGenFF program and force field officially out of beta are:
- very few bugs popped up during the last year;
- we now support a sufficiently large majority of drug-like molecules for routine use in Computer-Aided Drug Design projects.
This also implies that we're open to providing machine-friendly access to nonprofit collaborators; please e-mail us
(i.e. do not use the forum, AND ESPECIALLY NOT THIS THREAD
) if you are interested. For-profit users may obtain the CGenFF program from SilcsBio, LLC
Version 1.0.0 of the CGenFF program improves upon 0.9.7.1 by introducing support for a number of important functional groups and improving support for a number of moieties. Here is a full list of improvements:
- Introduced support for "bipyrrole-type" sp2-sp2 single bonds between 5-membered rings
- Fixed bug where in rare cases, atoms were incorrectly recognized as "bipyrrole-type"
- Introduced support for "bipyridine-type" nitrogen-containing single bonds between 6-membered aromatic rings
- Greatly improved nonbonded representation of terminal alkynes
- New support for bicarbonates/hemicarbonates, sulfamate anions, sulfamides and isocyanates
- Improved support for semi-flexible 5-membered rings and gamma-lactones, non-amide carbonyls in 6-membered aromatic rings, heteroaromatic bicycles and biphenyls, thioether substitutions on heterocycles, taurine amides, N-benzylamides, 1-alkyl-1,2,3-triazoles and phosphoramidates
- Improved support for neutral sulfamates
- Substantial improvements in charges on aromatic heterocycles
- Reduced numerical noise in charge assignment
It is recommended that users read the detailed description of these improvements in the Change Log
Finally, we would like to use this opportunity to draw your attention to the fact that We recently published a paper on our "lsfitpar" program for robust fitting of bonded parameters. The program itself will be available under an open-source license in the week of the 26th of April on the MacKerell lab's force field development page. While this is not a GUI-driven interface that automatically takes care of all steps of the parametrization process, we expect it to be very helpful to moderately experienced computational chemists, and to become an important part of the sprawling ecosystem of automatic parametrization interfaces.