[gmx-users] Mn parameters

andrea spitaleri spitaleri.andrea at hsr.it
Tue Jan 8 10:38:22 CET 2008

Hi all,
sorry for the previous wrong links (Thanks to Mark):




andrea spitaleri wrote:
> Hi all,
> from a my previous post (http://www.gromacs.org/component/option,com_wrapper/Itemid,165/), I
> switched the Mn2+ cation in Ca2+ and I have run some standard MD. Now, "unfortunately", it seems
> that the cation type has a biological relevance in the activity of my protein. So I went back to the
> Mn and I have done some lit and just found an interesting paper about abinitio calculation on my
> protein interacting with Mn2+ (j. phys. chem. B. 2007, 111, 9099-9103).
> The force field used in my calculation is OPLS and I am wondering if anyone have developed LJ
> parameters for Mn2+ for this FF.
> Previous post are:
> http://www.gromacs.org/component/option,com_wrapper/Itemid,165/
> and
> http://www.gromacs.org/component/option,com_wrapper/Itemid,165/
> Thanks in advance
> Regards
> andrea

Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
Tel: 0039-0226433497/4922
Fax: 0039-0226434153

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