[gmx-users] Fe_S clusters

David 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,
> Roy
> _________________________________________________________________
> 与联机的朋友进行交流,请使用 MSN Messenger:  http://messenger.msn.com/cn  
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
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

More information about the gromacs.org_gmx-users mailing list