[gmx-users] Fe_S clusters

[David]

On Wed, 2005-09-14 at 15:20 +0000, nk yx wrote:
> Hi all,
>     I'm going to carry out MD simulation on a protein containing 
> iron-sulfur clusters(Fe2S2, Fe3S4,Fe4S4) using Gromacs. I want to add a new 
> block in the *.rtp file. However, the parameters such as bonds, angles, 
> dihedrals were not available. I wonder if anyone has done the similar 
> system. Would you share the experience with me? I would appreciate very 
> much if you could give me some advice.
You'll have to QM calculations for structure and charges. What to do
depends on the force field.
> 
> 
> Best regards,
> Roy
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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