[gmx-users] Lennard-Jones parameters for manganese (Mn2+) ions

[David van der Spoel]

On Tue, 12 Mar 2002, Lieven Buts wrote:

>  Making the calculations for Mn2+ I get:
>
>     MM3:  s = 2.20 angstrom = 0.22 nm
>           e = 0.308 kcal/mol = 1.289 kJ/mol
>
>     --->  C6 = 5.848e-4 kJ.nm**6/mol
>          C12 = 6.631e-8 kJ.nm**12/mol
>
>
>  Do these values seem reasonable?
They seem small to me, in gromacs
   CA    40.08000       0.000       A   0.10052E-02   0.49800E-06
that's a factor of 10 on the C12. Are you sure you are supposed to use 
Mn2+ with charge of 2+ in that force field?

>

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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