[gmx-users] How to treat an isolated iron (Fe 2+)

[Zhong Zheng]

hi all

I have an isolated iron in the protein. If I don't' put that iron in,  
everything runs through fine. However, if I put the iron in, the mdrun  
step (doing energy minimization) will clash. It says segmentation  
fault and lots of LINCS WARNING. The iron has a +2 charge with four  
His ligands and one Glu ligand. The total charge for the complex  
should be +1. Is there a good way to treat this isolated iron?

  Thanks a lot.


Zhong Zheng