[gmx-users] LJ potential for Heme iron ???

[Anton Feenstra]

nk yx wrote:

> hi,all
>   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?


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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