[gmx-users] Mn parameters

andrea spitaleri spitaleri.andrea at hsr.it
Mon Jan 7 17:03:30 CET 2008

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:

Thanks in advance



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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