[gmx-users] Constraint of active site in gromacs

Raj D gromacs.for.f at gmail.com
Wed May 6 09:09:14 CEST 2015

Dear User,
I would like to constraint the Iron bound active site of the protein in
octahedral shape in EM and MD steps ... Is there a direct routine to create
such a constraint in gromacs by feeding information of ligating atoms of
amino acids with Iron at the center of the octahedral geometry.

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