Questions about QM/MM excercises

[Tianshu Jiang in Beijing]

Hi, Chanwoo,

Thanks for your advice. Now I understand the meaning of USE_GEEP_LIB.
I have read the exercise you referred. But there is still something 
confusing me.
Where should I get the extra GEEP library (referred by Matt in his answer)?


在 2017年12月8日星期五 UTC+8下午4:30:03，Chanwoo Noh写道：
>
> 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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