[gmx-users] heme topology
mceruso at physbio.mssm.edu
Sat Jun 22 15:54:19 CEST 2002
On Sat, 22 Jun 2002, Valentin Gogonea wrote:
> Hello gromacs users,
> I have a question about how pdb2gmx creates topology for His-Heme group.
> It seems to me that in the .rtp file a bond of type Fe-N(His) is not
> defined for HEME residue, still pdb2gmx creates one. Can anybody explain
> me how this is done? Does pdb2gmx checks for proximity of atoms based on
> distance and uses ffgmxbon.itp file to check for possible bonds?
> Thank you for your assistance.
Hi this is defined in the specbon.dat file in the distribution
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