[gmx-users] force field parameters for FeCL4 anion

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> I am looking for force field paratmers of FeCL4 anion.
> I could not find which report the force field paraters for this anion.
> I am also trying to get lennard jones parameter for Fe (III).
> If any have have force field parameters for FeCl4 anion or lennard-jones
> parameter for Fe(III), let me know.
> 

You don't say which force field you want to use, but that fact notwithstanding, 
if these parameters haven't yet been published, there may be a reason:

http://www.gromacs.org/Documentation/How-tos/Parameterization#Exotic_Species

Dealing with transition metals is particularly challenging, especially when 
trying to use a biomolecular force field for such a species.

-Justin

> Thanks
> 
> Nilesh
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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