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Fluoride force-field parameters
#35589 03/05/16 02:31 PM
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Gigi Offline OP
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Dear users,

I was wondering if CHARMM force-fields for Fluoride ion (F-) is available. In the latest CHARMM parameter set there seems to be mass of F- however I cannot find any non-bonded parameters.
I would appreciate any comments.

Thanks,
George

Re: Fluoride force-field parameters
Gigi #35590 03/05/16 04:47 PM
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rmv Online Content
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Other than aluminum tetrafluoride, the CHARMM fluorine parameters appear to be all for neutral covalent F in organic molecules (common in pharmaceuticals). If reliable parameters had been developed, I'd expect to find F- in the toppar_water_ions.str file.


Rick Venable
computational chemist

Re: Fluoride force-field parameters
Gigi #35591 03/05/16 06:41 PM
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Thank you for your response.

George


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