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cgenff.paramchem.org

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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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 | cgenff.paramchem.org Reviews

https://cgenff.paramchem.org

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).

INTERNAL PAGES

cgenff.paramchem.org cgenff.paramchem.org
1

CGenFF summary of output data and its utilization

https://cgenff.paramchem.org/initguess/summary.php

More Info and Tools. Acknowledgements, Privacy and Disclaimers. Summary of output data and its utilization. The output is a CHARMM-compatible "stream file", which can be read by compatible molecular simulation programs such as CHARMM, NAMD, GROMACS,. after reading the CHARMM General Force Field (CGenFF). This force field, along with a basic example showing how to apply it together with a CGenFF-generated stream file, can be found HERE. Cite CGenFF respectively as. J Comput. Chem. J Comput. Chem. Universi...

2

Utilities

https://cgenff.paramchem.org/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.

3

CGenFF About Us

https://cgenff.paramchem.org/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

Forgot Password

https://cgenff.paramchem.org/activateAccount

More Info and Tools. Acknowledgements, Privacy and Disclaimers. Note: Only ACTIVE users can upload molecules. National Center for Supercomputing Applications. University of Maryland Baltimore. University of Maryland Baltimore. 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 March 10, 2014, 06:00 pm.

5

Links

https://cgenff.paramchem.org/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...

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portal.xsede.org portal.xsede.org

XSEDE User Portal | Science Gateways

https://portal.xsede.org/science-gateways

XSEDE creates Science Gateways, customized portals granting members access to HPC applications, workflows, shared data and other services. XSEDE Gateways unite communities of like-minded members, whether united by discipline or other criteria. Please visit the XSEDE website. For more on the following topics:. Below is a complete list of current science gateways, to see a detailed project description please click on the name of the science gateway. Stellar Astronomy and Astrophysics. ROBETTA: Automated Pr...

paramchem.org paramchem.org

ParamChem technologies

https://www.paramchem.org/tech.php

Looking for the CGenFF program? Simulation, Force Field and Drug Design Links. For automatic atom typing and assignment of parameters and charges by analogy. For robust fitting of bonded parameters. Middeware and back-end software stack. Basic parameter optimization Graphical User Interface. Advanced parameter optimization Graphical User Interface. The CHARMM General Force Field (CGenFF) program at cgenff.paramchem.org. Access the CGenFF program. Summary of output data and its utilization. ParamChem cybe...

mackerell.umaryland.edu mackerell.umaryland.edu

MacKerell Lab

http://mackerell.umaryland.edu/charmm_ff.shtml

Force Field Development Resources. Dept of Pharmaceutical Sciences. CHARMM Force Field Files. CHARMM Additive Force Field Files. CHARMM Drude Force Field Files. CHARMM36 Files for GROMACS. CHARMM36 Files for Anton. Empirical force field parametrization efforts are coordinated with the program CHARMM, which was originally developed in the laboratory of Professor Martin Karplus, Department of Chemistry, Harvard University. Additive Force Field Files. That corrects oversampling of the alphaL conformation an...

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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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