[gmx-users] re: LJ potential for Heme iron ???
nkyx at hotmail.com
Tue Oct 28 15:23:00 CET 2003
But the LJ parameters(C6 and C12,respectively) for iron(FE) were set to
zero in both Gromacs and Gromos force fields.
I generate my top file using PDB2GMX command and Gromacs force field.
Would you be so kind to give me the LJ parameters if you have them.
>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?
>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.
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