Questions about QM/MM excercises

Tianshu Jiang in Beijing jts2t... at
Sun Dec 10 02:02:44 UTC 2017

Hi, Chanwoo,

The problem has been solved,  I added 
in the &QMMM subsection. And then I added 
in the &DFT subsection.
Now CP2K run successfully.

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 
> <> 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 
> .
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list