> 1 DUMM DU M 999.000 999.0 -999.0 .00000
> 2 DUMM DU M 999.000 -999.0 999.0 .00000
> 3 DUMM DU M -999.000 999.0 999.0 .00000
> 4 S1 S S 0.402592 -1.514288 -1.117435 -0.15436
> 5 S2 S S -1.882611 0.670231 -0.727350 -0.17413
> 6 S3 S B 0.078709 -0.205500 1.731896 -0.31438
> 7 S4 S S 1.046182 1.057400 -1.309825 -0.13664
> 8 FE1 FE B -1.129336 -1.094156 0.156620 0.63632
> 9 FE2 FE B 1.553155 -0.302094 0.294594 0.59276
> 10 FE3 FE B -0.205279 1.391423 0.424303 0.55042
Looking at the doc of the prep format:
http://amber.scripps.edu/doc/prep.html
I think you have something like
S-S-S-S-Fe
|
Fe-Fe
What bonds are you trying to create? Maybe something like this:
S-S-S-S-Fe
| |
Fe Fe
In which case the topological types might be:
M-M-M-M-E
| |
E E
And the order of atoms:
1-2-4-6-7
| |
3 5
This may help you think out your structure in any case.
Bill
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Received on Wed Sep 17 2008 - 03:08:30 PDT
