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CGenFF Home

More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program is a product of the ParamChem project. Other exciting technologies such as the lsfitpar program. For robust fitting of bonded parameters are listed on ParamChem's technology page. Future directions for the CGenFF program itself can be found on our future prospects. Summary of output data and its utilization. Read this before contacting us with questions). How to cite / references. For using the output of the CGenFF program).

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CGenFF Home | rch01.rch.uky.edu Reviews

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More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program is a product of the ParamChem project. Other exciting technologies such as the lsfitpar program. For robust fitting of bonded parameters are listed on ParamChem's technology page. Future directions for the CGenFF program itself can be found on our future prospects. Summary of output data and its utilization. Read this before contacting us with questions). How to cite / references. For using the output of the CGenFF program).

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CGenFF Home | rch01.rch.uky.edu Reviews

https://rch01.rch.uky.edu

More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program is a product of the ParamChem project. Other exciting technologies such as the lsfitpar program. For robust fitting of bonded parameters are listed on ParamChem's technology page. Future directions for the CGenFF program itself can be found on our future prospects. Summary of output data and its utilization. Read this before contacting us with questions). How to cite / references. For using the output of the CGenFF program).

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rch01.rch.uky.edu

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CGenFF program FAQs

http://rch01.rch.uky.edu/commonFiles/faq.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. If you have any queries that are not answered here, please contact us. Q : What does the more "ne" statements than neighbors. Q : What does the sp-hybridized aromatic atom. Q : What does the carbon radical, carbocation or carbanion not supported. Q : What does the amide base not supported. Q : What does the =[N ]= not supported. Q : What do readmol2 warning. Q : What does the unknown bond type. Q : Then how do I create a valid mol2 file?

2

CGenFF Future Prospects

http://rch01.rch.uky.edu/commonFiles/futureProspects.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. K Vanommeslaeghe and the MacKerell lab are strongly committed to continue supporting CGenFF and improving its functionality. Some of the ongoing and planned projects are:. Continuing expansion of CGenFF in the width (more chemical groups) and depth (better accuracy). More "simulation-friendly" output in different formats; tight integration of the GROMACS conversion script and other utilities. Into the web interface.

3

CGenFF About Us

http://rch01.rch.uky.edu/commonFiles/aboutUs.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program and the cgenff.paramchem.org server are maintained and improved by the people listed below. For a full list of contributors to the ParamChem project (of which the CGenFF program is a product), see ParamChem's corresponding "about us" page. Director, Computer Aided Drug Design (CADD) Center, University of Maryland School of Pharmacy. Heads the Mackerell Computational research laboratory. Java, J2EE, Unix/Linux, PHP, PERL.

4

Links

http://rch01.rch.uky.edu/commonFiles/simulationLinks.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program is a product of the discontinued ParamChem project. Check out its technology page. Where other exciting force field-related technologies are listed. The CHARMM force field. Is distributed freely and independently from the CHARMM program; both can be used with other molecular simulation codes such as NAMD, GROMACS,. Provide some additional resources pertaining to the CHARMM General Force Field (CGenFF) and program. If you t...

5

Utilities

http://rch01.rch.uky.edu/commonFiles/utility.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. For CGenFF toppar stream files. The comments section at the beginning of the Python script provides usage information. Program to insert GROUP statements. Into CGenFF toppar stream files for compatibility with eg. CHARMM's DOMDEC feature and some implicit solvent models. Groups will not necessarily have integer charges. Atom order will change, invalidating all psf and possibly also coordinate files. Usage: regroup.awk molecule.

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CGenFF Home

More Info and Tools. Acknowledgements, Privacy and Disclaimers. The CGenFF program is a product of the ParamChem project. Other exciting technologies such as the lsfitpar program. For robust fitting of bonded parameters are listed on ParamChem's technology page. Future directions for the CGenFF program itself can be found on our future prospects. Summary of output data and its utilization. Read this before contacting us with questions). How to cite / references. For using the output of the CGenFF program).

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