Hi,
I obtained parameters for a Morse potential between Oxygen molecule and Iron in
heme (from ab initio calculations). How can I use this potential with the
GROMOS96 parameters?
I thought of a couple of options:
1) Define a new residue -- OXYHEM using the same parameters for HEME as in
ffG43a1.rtp but just adding oxygen--heme interaction.
(The problem with this is that the bonded interaction in the HEME uses the
G96BOND, so, how would I maintain this G96BOND for all the atoms except the
oxygen-Fe interaction for which I need to use the Morse potential).
** What are the steps needed to do this? ***
2. Is it possible to simply create an appropriate *.itp file to use in
conjunction with the HEME already defined in the GROMOS96 files (*.atp, *.itp,
*.rtp in /usr/local/gromacs/share/gromacs/top)?
Any help will be appreciated.
Thanks.
o.
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