On Wed, Nov 16, 2011, Ganesh Kamath wrote:
> I am looking for force field parameters for ionic liquid [BMIM]+ [TF2N]- .
> I tried to build this molecule using tleap and xleap.
> I get this message when I read in the box of ionic liquid
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-C12-S9-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-C5-S2-*
Just an aside: the above are only warnings, and can usually be ignored. You
can look up the atom types for atoms C12, S9, etc. and add those atom types
to the AddAtomTypes section of your leaprc file. But nothing bad happens even
if you do nothing.
....dac
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Received on Wed Nov 16 2011 - 19:00:04 PST
