On Wed, Feb 03, 2010, dhilip kumar ramalingam wrote:
>
> I am running simulation on Ionic Liquid named* 1-n-Butyl-3-methylimidazolium
> Hexafluorophophate*, is there any method to group atoms into atom types so
> that lenard Jones Potential will match, I am using standard Protocol from
> the Paper attached,
I'm not sure what you mean. Any atoms in Table 1 that have the same r-min
and epsilon values could probably be assigned to the same atom type, although
you would need to make sure that the internal parameters also fit this
division into atom types.
Note that what is called r-min in the paper is twice the value you would put
into a parm.dat file for Amber.
...hope this helps...dac
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Received on Wed Feb 03 2010 - 11:00:02 PST
