I'll try. Thanks for your kindly help! Best wishes！
On 07/14/2015 08:11 PM, Jason Swails wrote:
> 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
>
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Received on Tue Jul 14 2015 - 20:00:02 PDT
