> the files are *not* current OPLS-AA files, but rather united atom files
In particular leap does not handle non-planar impropers that were in
these files. Validation failed and the capability was never added. So
you would have to do some programming to add this feature to the most
convoluted part of the leap code.
Bill
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Received on Fri Dec 05 2008 - 14:41:28 PST
