Hi Claudio,
> According to dftb.org people, they never coded the parameters for
> the O-P bond. Can I ask for some help?
That pretty much defines your problem: those parameters are not
available. Since sander did find the O-O.skf file, I assume you did
already register and download some parameter set from www.dftb.org,
right? This was most likely the "mio-0-1" set, which includes only O,
N, C, H and S.
Gustavo.
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Received on Sun May 11 2008 - 06:07:14 PDT
