[gmx-users] LJ potential for Heme iron ???
feenstra at chem.vu.nl
Tue Oct 28 09:01:09 CET 2003
nk yx wrote:
> Since the Lennard Jones(LJ) potential parameters for iron(FE) is
> missing in the ff???nb.itp, the MD simulation was always crashed in my
> system containing heme. So, Would you be so kind to provide the LJ
> parameters for FE if you know the data in other force fields,e.g.Charmm.
> thanks in advance.
Iron is in there. I run cytochromes in Gromacs all the time using
the Gromos forcefield (ffG43*). I'd be surprised ig OPLS didn't have
it either, and I know the old Gromacs ff has it, too.
Where/how did you get your topology?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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