[gmx-users] Fe_S clusters
spoel at xray.bmc.uu.se
Wed Sep 14 18:37:03 CEST 2005
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,
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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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