On Fri, Sep 24, 2010, Alan wrote:
>
> However, when running with ff10, I noticed that C -N -CT-C was getting zero
> everywhere.
Can you give an example? I would think that the C-N-CT-C dihedral would not
be needed. This sounds like an error in one of the prep files. (And another
reason not to have wild-cards, but that is a separate issue.)
For the rest of the list:
(a) Don't use ff10: there is a reason it is not documented.
(b) If you do feel you absolutely have to use ff10, please report any ways in
which it is different than ff99SB in the energies it produces. (Don't report
diffs for RNA: we already know that ff10 for RNA differs from that in
ff99SB/ff99bsc0.)
...thanks...dac
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Received on Fri Sep 24 2010 - 09:30:04 PDT
