[gmx-users] hemoglobin simulations

Khuri, Natalia Natalia.Khuri at ucsf.edu
Thu Jul 5 20:16:16 CEST 2012

 Hi all!

I am trying to set up hemoglobin simulations using GROMOS96 53a6 force 
field. pdb2gmx runs without errors, however, topology file does not have
 the His-Fe bond type, etc.

Does someone have detailed step-by-step instructions of how to prepare oxy- and deoxy-Hb for gromacs simulations? Thanks,

Natalia Khuri

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