[gmx-users] Re: Too close water molecules

[saurabh shakya]

The irons are part of Fe2S2 cluster and there are
total 36 RB values which need to be specified .

Regards
Saurabh

On Tue, 2004-01-06 at 15:51, saurabh shakya wrote:
> Would it be possible to specify the dihedrals
> involving the Fe as improper rather than RB ? would
it
> be same ?
Not the same. Maybe you could start by leaving the RB
out.
How many are there? At least these:
HB1-CB-SG-FE
HB2-CB-SG-FE
CA-CB-SG-FE

Does the iron have more ligands?
> 



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