[CP2K-user] The bond and bend parameters of MM in CP2K

Junbo Lu luju... at gmail.com
Wed Nov 11 04:29:29 UTC 2020

Hi Marcella,
    Thank you very much! I try to add connectivity in COOR section. But the 
MM enenrgy is still 0. My new input file is attached.
    With my best regards,

在2020年11月10日星期二 UTC+8 下午8:43:19<Marcella Iannuzzi> 写道:

> Dear Junbo
> In order to add bond and bend terms to the force field a connectivity file 
> is needed where the topology of the molecular system is defined. 
> Kind regards
> Marcella
> On Tuesday, November 10, 2020 at 1:39:28 PM UTC+1 lu... at gmail.com wrote:
>> Hi,
>>   I try to add bond and bend parameters in MM calculations. But I find 
>> that CP2K can not read the input bond and bend parameters. As a test, I 
>> turn off the L-J and charge parameter, and I find that the MM energy for 
>> each MD step is zero. I am confused with this. The attached files are my 
>> input file and coordinates file. Could anyone give me a help? I really 
>> appreciate it!
>>   With my best regards,
>>   Junbo
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