[CP2K-user] [CP2K:15427] How to predict atomic forces during an MD simulation?

Tue Boesen aly... at gmail.com
Thu May 20 05:17:05 UTC 2021

Thank you, that worked!


On Wednesday, 19 May 2021 at 19:44:51 UTC-7 abe... at gmail.com wrote:

> Here is the way to print the atomic forces:
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html
> On Wed, May 19, 2021 at 10:20 PM Tue Boesen <a... at gmail.com> wrote:
>> I have the following simple water MD simulation which outputs positions 
>> and velocities at every time step. However I would also like to print the 
>> atomic forces at each step, which surely must be computed internally.
>> Does anyone know how to do this? Or am I forced to compute the atomic 
>> forces in a separate step for each timestep after the simulation?
>> Kind Regards
>> Tue Boesen
>> University of British Columbia
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