Hi Vlad:
thanks a lot for such kind comments again.
I've read that PLOS ONE paper before, in that paper, the author from
Deshaw group finnally conclude that the CHARMM22star and Amber99ILDN are
the two best FF for long time scaled MD simulation. However, my system
is a membrane/protein one, and I've asked people in charge of
CHARMM22star FF, and he told me that they didn't validate the
compability between CHARMM22star and CHARMM36_lipids FF. Of course for
Amber FF, I hope it won't be a problem for the compability between
AMBER99SB-ILDN and AmberGAFF FF.
If am right, both AMBER99SB-ILDN and CHARMM22star FF were devoloped
in Deshaw group instead of AMBER or CHARMM group.
best
Albert
On 11/21/2012 03:21 PM, Vlad Cojocaru wrote:
> See also
>
> Lange, Spoel and de Groot, Biophys. J. 2010
>
> From the NMR-based modifications, see
> Li, .. Bueschweiler, Angewande Chemie Intl Edition 2010
>
> Also, ff12SB could be interesting to follow but it is not published yet
> ... However, on this list people have reported successful long
> simulations ...
>
> Best wishes
> Vlad
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Received on Wed Nov 21 2012 - 07:00:03 PST
