On Fri, Nov 28, 2008, babak minoofar wrote:
> I would like to do some MD simulation of N(CN2)- ion as a counterion of
> ionic liquid. I have optimized structure from ab initio calculation which
> looks like the attached pdb file
> But after MD pdb looks like this ....
How did you set up the force field used for the MD simulation? This is
probably going to require a lot of hand-work, since the bonding is so unusual.
Plus, the existence of linear N-C-N bonds makes it tricky to use standard
force field ideas. But without knowing what you have done so far, it's hard
to provide any good advice.
...dac
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Received on Fri Dec 05 2008 - 18:22:00 PST
