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

Marcella Iannuzzi marci... at gmail.com
Wed Nov 11 07:56:47 UTC 2020

Dear Junbo
The keyword you added just defines molecules but it does not give 
information about the intramolecular connectivity.
You can either try with GENERATE or better provide a connectivity file (psf)


On Wednesday, November 11, 2020 at 5:29:29 AM UTC+1 lu... at gmail.com wrote:

> 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,
>     Junbo
> 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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