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topology file for cobalt oxide
#38316 08/05/21 07:21 PM
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Hello,
Please can someone direct me to where I can find a topology file for cobalt oxide.

Re: topology file for cobalt oxide
Chrameh Mbah #38319 08/06/21 04:03 PM
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rmv Online Content
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Parameters for inorganic compounds are not common in biological force fields. If you're really looking to model Co based enzymes or other proteins, a quick search found this 2018 paper:

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations
Anna Pavlova, Jerry M Parks, James C Gumbart
PMID: 29334459 PMCID: PMC5980237 DOI: 10.1021/acs.jctc.7b01236


Rick Venable
computational chemist


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