Dear colleague > > I did have a try for molecular modeling of a metaloenzyme using Gromacs > 3.3.1. But during establishment of the related topology file, an error > about introducing of the iron atom was appeared. As you know, > recommendatin of the iron atom into the program has been performed in > the structure of the heme group. So, I did have many tries to change the > ffG43a1.rtp and ffG43a1.atp to recomend Fe2+ into the program. After > that, the calculation was proceeded but missnig of some atoms in the > established pdb file was happened. Could you please inform me about the > adding a new atom type (Fe2+)way for introducing of a new atom type > (specially Fe2+) into Gromacs. > > With best regards > Safarian
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