> You meant " impropers will be applied to all matching sites
> and can't be applied in the united atom forcefield".
They can be applied, but the results will likely be incorrect for
non-planar impropers.
> How can you add impropers to out-plane chiral and at the same time
> insure the consistance between torsional energy profile and quantum
> chemistry calculation ?
I have no idea what checks were made with the united atom force field
that existed at the time I was working on Leap. In general I'm not sure
how one would validate a united atom force field against quantum calcs.
> Did you think about the improper dihedral energy when deducing the
> proper dihedral parameters?
I didn't do any of the force field work. My task was to make Leap
replicate the results from the previous programs (Link, Edit, and Parm).
Bill
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Received on Sun Jul 27 2008 - 06:07:16 PDT
