Academic support for the CGenFF program is transitioning to a new platform.
A new user account creation is required on this updated site. Note at this time only emails with certain domains (.edu, .edu.*, .ac.*) will be able to create an academic account. Additional academic domains will be added over the next few weeks. For continued assistance and resources, please access https://cgenff.com.
This website will still be open for use until further notice.
Academic support for the CGenFF program is being transferred from https://cgenff.umaryland.edu to https://cgenff.silcsbio.com , You have been redirected to the new website. Future support of CGenFF will be through this site.
The CHARMM General Force Field (CGenFF) program performs atom typing and assignment of parameters and charges by analogy in a fully automated fashion. Atom typing is done by a deterministic programmable decision tree. Assignment of bonded parameters is based on substituting atom types in the definition of the desired parameter. A penalty is associated with every substitution and the existing parameter with the lowest total penalty is chosen as an approximation for the desired parameter; the "penalty score" is returned to the user as a measure for the accuracy of the approximation. Charges are assigned using an extended bond-charge increment scheme that is able to capture short- and medium-range inductive and mesomeric effects.
The CGenFF program is a product of the discontinued ParamChem project. Future directions for the CGenFF program can be found at the future prospects page.
CGenFF program links
- Usage information.
- Summary of output data and its utilization (required reading).
- FAQ (read this before contacting us with questions).
- How to cite / references.
CGenFF force field links
- Latest CGenFF version (required for using the output of the CGenFF program).
- Introduction.
- FAQ.
- Parameter optimization tutorial
- How to cite / references.
- The CHARMM forums provide additional resources on how to accomplish common and less common tasks using CHARMM. Specifically, there is a script archive with recommended procedures, a basic questions forum, and last but not least, a parameter set discussion forum that is frequented intermittently by the CGenFF authors.
