[gmx-users] heme and TML

[Christian Kandt]

Hi Patricia,

When you're using the gmx HEME topolgy, beware that for the iron no coulomb
paramteter have been set. Both C6 and C12 are 0, which can lead to some
truly  "funny" results. Check the ffgmxnb.itp file in the gromacs/share/top
directory.

Cheers,
Christian


Patricia Soto schrieb:

> Hello everybody!
>
> I have two questions:
>
> 1. For the HEME parameters we have in gromacs, which is the oxidation
> state of Fe?
>
> 2. Does anybody have the topology for tri-methylated lysine?
>
> (I have checked manuals and web page of gromacs and i have not found
> answer to these questions...yet).
>
> bye,
>
> Patricia.
>
> --
> Drs. Patricia Soto
>
> Biofysische Chemie              | Telefoon: 31.50.3634329
> Rijksuniversiteit Groningen     | Fax:      31.50.3634800
> Nijenborgh 4 9747 AG Groningen  | email: P.Soto at chem.rug.nl
> Nederland                       | http://md.chem.rug.nl/~soto/soto.html
>
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