the QM/MM MD project

ning jiang jiangni... at gmail.com
Fri Mar 3 03:43:03 CET 2017


thanks for your help

On Thursday, March 2, 2017 at 6:26:23 PM UTC+8, Marcella Iannuzzi wrote:
>
> Hi 
>
> there is no CPMD in cp2k, but there are many examples to run BOMD with 
> QMMM. 
> You  can find them among the tests and in the tutorials and exercises 
> provided on cp2k.org.
> regards
> Marcella
>
> On Thursday, March 2, 2017 at 10:15:05 AM UTC+1, ning jiang wrote:
>>
>> Dear ALL
>>
>> Some people know how to do QM/MM MD in cp2k ? I know that the CPMD can do 
>> CPMD/MM calculation, but there is not clear example input for it.
>>
>> THANKS 
>>
>> NJ
>>
>
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