Dear amber users,
> > Does anyone has a optimized radius parameter for Mg2+ ion in mm_pbsa calculation?
I have found the 0.99A radius in the MM-PBSA parse radii file to be a
little small. There is some papers that discuss a Mg radius of 1.45A:
Hughes S.J.; Tanner J.A.; Hindley A.D.; Miller A.D.; Gould I.R. 2003 BMC Struct. Biol. 3, 5
Minehardt T.J.; Cooke R.; Pate E.; Kollman P.A. Biophys. J. 80, 1151
You could always optimize the radius yourself to obtain correct
experimental solvation free eenrgies
Kind Regards,
Thomas
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Jun 06 2005 - 08:53:00 PDT
