Questions about QM/MM excercises

[Chanwoo Noh]

Dear Tianshu Jiang

I am not an expert, so there may be some mistakes, but I will let you know 
what I understood.
Original exercise in https://www.cp2k.org/exercises:2015_cecam_tutorial:urea 
<https://www.google.com/url?q=https%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea&sa=D&sntz=1&usg=AFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw> is 
for the QM/MM method using semi-empirical method.
However, when we use the GPW method instead of semi-empirical method, the 
additional options also be changed.
1. "ECOUPL COULOMB" should be changed to "ECOUPL GAUSSIAN".
2. "USE_GEEP_LIB 6" option should be inserted in &QMMM.
Here, "USE_GEEP_LIB 6" is the option for using the library in which point 
charges of MM atoms are approximated as the sum of Gaussians.
The variable of USE_GEEP_LIB is the number of Gaussians used in the 
approximation.
Therefore, the larger the variable, the higher the accuracy and 6 seems to 
be adequate.

I recommend you to read the following exercise 
https://www.cp2k.org/events:2016_summer_school:qmmm .

2017년 12월 8일 금요일 오후 4시 53분 32초 UTC+9, Tianshu Jiang in Beijing 님의 말:
>
> Hi, Chanwoo,
>
> I encountered the same problem yesterday, but I have no idea what should 
> be written in MM_POTENTIAL and their meanings. 
> And what value should be set to variable USE_GEEP_LIB ?
>
> I don't major in chemistry or physics.
> I'll appreciate for your reply !
>
>
>
> 在 2016年9月6日星期二 UTC+8下午5:06:56，Chanwoo Noh写道：
>>
>> Dear Matt W,
>>
>> Your answer solves the problem. I really thanks for your kind answer.
>>
>> Chanwoo
>>
>
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