[gmx-users] manganese parameters in Gromacs
T.A.Wassenaar at rug.nl
Wed Jun 22 14:45:21 CEST 2005
The parameters for a Mn-containing center are pretty much
dependent on the surroundings. So if you're only desire is
to keep te stuff together, then you can add something not
too unreasonable for the bonds and angles (from the
structure file maybe). If the behaviour of the center is
an important part of your study, you'll have to do the
calculations with a model for the coordinating residues
specific to your protein.
Hope it helps,
On Wed, 22 Jun 2005 09:00:26 -0300 (BRST)
"Luciane V. Mello " <mello at cenargen.embrapa.br> wrote:
> Dear all,
> I'd like to do a simulation in Gromacs of a protein
>bound to two
> manganese ions.
> Would you have a modified topology and parameter files
>which you would
> consider sharing with me, to save me the trouble of
> Many thanks in advance
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