BSSE for each frame of a trajectory

ganta.pra... at gmail.com ganta.pra... at gmail.com
Sat Aug 4 12:07:06 CEST 2018


Dear Dr. Matt Watkins,

Thank you for the suggestion. Have a nice day.

Regards,
Prasanth. 

On Saturday, August 4, 2018 at 10:09:18 AM UTC+2, Matt W wrote:
>
> Hi,
>
> I don't think you can do this directly, but what you can do is multiple 
> REFTRAJ runs. One with the full system, one with just one part of the 
> system, one with one part of the system and the basis from the other(s), 
> etc. and then post process.
>
> Matt
>
> On Friday, August 3, 2018 at 6:21:24 PM UTC+1, ganta.... at gmail.com 
> wrote:
>>
>> Dear CP2K users/team,
>>
>> Is it possible to calculate BSSE of each frame of a trajectory, by giving 
>> the trajectory file as an input. (Like REFTRAJ). Please let me know
>>
>> Have a nice weekend. 
>>
>> Thanks and Regards,
>> Prasanth.
>>
>
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