Dear gmx users,
I would like to know if any one has parameters for oxygen or
carbonmonoxide bound to the heme in hemoglobin.
I am running MD simulations on hemoglobin using the gromos force field
G43a1 in gromacs, i had no problem when i used the pdb structure for
pure hemoglobin, but when i try to convert the pdb structure files for
the liganded hemoglobin (both oxy- and carbonmonoxy- ), there was
complain of my oxy and carbomonoxy residue unknown i.e not defined in
the .rtp file.
so i would like to know if there is anyone with parameters for these
kind of heme in gromacs or better still another reference of force field
with parameters for them that can be use in gromacs.
Thanks
Kamil yusuff
Deparment of Chemistry,
University of Ibadan ,Nigeria.
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