On Tue, Jul 30, 2013 at 11:22 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> FYI - Adaptive QM/MM support will be part of the next version of AMBER. It
> would have been available earlier but unfortunately NSF ran out of money
> before they could fund our proposal for developing the method further.
>
But "variable solvent" is there, right? It appears to have a test case in
Amber 12, and I couldn't find any reason why the code would trap it...
If all you need to do is swap solvent, you may be able to get away with
vsolv=1, but I'll defer to the experts on this one.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jul 30 2013 - 21:00:03 PDT
