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About CGenFF


About Us News & Events Future Prospects Acknowledgements, Privacy & Disclaimers

Welcome to CGenFF

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.



PARAMCHEM CGENFF IS AVAILABLE FOR NON-PROFIT/ACADEMIC PURPOSES ONLY.


FOR COMMERCIAL USE OF CGENFF AND LICENSING, PLEASE CONTACT INFO@SILCSBIO.COM.


FOR ALL SUPPORT QUESTIONS, PLEASE CONTACT SUPPORT@SILCSBIO.COM.




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   National Center for Supercomputing Applications
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   University of Maryland Baltimore
   School of Pharmacy
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   University of Maryland Baltimore
   CADD Center
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   National Science Foundation





Supported by grant from National Science Foundation: Grant No. 0823198
XSEDE is acknowledged for maintaining and supporting application software and
hardware resources

Page last updated on August 17, 2018