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
--
========================================
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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