Mixed - Linear combination

[ning.zh... at gmail.com]

Dear Francesco,

I am interesting to obtain the hamiltonian of mixed system for the the 
harmiltonian of reactant and product using the eq. H(k) = k*H(k) + 
(1-k)H(k). I have know the second and third force_eval sections contain the 
coordinate of the reactant and product. But in the first force_eval, which 
one should be put into the &COORD ... &END COORD, reactant's or product's??

e.g.
for reaction:
H2SO4 --> HSO4- + H+

The second and third force_eval should put the COORD. of H2SO4 and that of 
HSO4-, respectively. What about in the first one?

Thanks,

Ning

在 2014年12月17日星期三 UTC+8下午11:14:57，Francesco Ambrosio写道：
>
> Dear Samuel
>
> Thank you for your kind reply. I will test this asap.  
>
> Kind Regards
>
> Francesco
>
> On Wednesday, December 17, 2014 4:03:17 PM UTC+1, Samuel Andermatt wrote:
>>
>> You will need 3 force_eval sections. The first one has the keyword: 
>> FORCE_EVAL&MIXED&LINEAR&LAMBDA there you give your k parameter in.
>> The second and third force_eval sections contain the input for the 
>> charged and the neutral calculation.
>>
>
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