[gmx-users] adding a new atom type (Fe2+)

Shahrokh Safarian safarian at ibb.ut.ac.ir
Mon Jun 4 16:30:33 CEST 2007

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

More information about the gromacs.org_gmx-users mailing list