On Tue, Jul 14, 2015 at 5:35 AM, fjliu <fjliu.itcs.ecnu.edu.cn> wrote:
> Thanks for your reply. So I can not do the QM/MM calculation with the
> amoeba water. Can you give me some advice about which program maybe I
> can use for do this ?
I believe there may be some development of this feature going on in some
version of Tinker somewhere (not the official version, though). But for
programs that do this that can be easily downloaded and run, I'm not aware
of any.
QM/MM simulations where MM includes explicit polarization (and in the case
of the Amoeba force field, permanent point-dipoles and quadrupoles) are far
less mature than the (much easier) monopole-only, fixed-charge force
fields. The best hit I saw from Google was this:
https://chemistry.osu.edu/~herbert/projects/QMpolMM.html (but I didn't look
very hard).
>
> Will you write this part in future? Thank you!
>
Me, no. I won't say it will never happen, but it certainly won't in the
immediate future (i.e., the next couple of years at least).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jul 14 2015 - 05:30:02 PDT
