[gmx-users] Protein simulation including ligand with Fe(III)

Nikolaos Michelarakis nm884 at york.ac.uk
Wed Aug 6 20:50:20 CEST 2014

Thanks a lot. Didn't realize that this would affect the topology.

I now get an error that Fe is not in the residuetype.dat file. Since
Gromos96 has parameters for Fe, shouldn't it be in the file? Just wondering.

Thanks again,


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