[CP2K-user] convergence of forces in the dynamical QM region as a function of buffer region

Wei Zhang zwei88... at gmail.com
Wed Jan 2 13:44:16 CET 2019


Deal all,
I would like to use the Ad buffer QM/MM method to calculate the free 
energy. And as mentioned in "The adaptive buffered force QM/MM method in 
the CP2K and AMBER software packages." *Journal of Computational Chemistry*
 36(2015):633-648." "The buffer region size required to reduce the force 
errors at the dynamical boundary below a preset threshold can be determined 
from the convergence of forces in the dynamical QM region as a function of 
buffer region size, carried out separately before the production run on a 
few relevant configurations (e.g., near the estimated extrema of a free 
energy profile). " *Here is my question: How can we get the force of 
the dynamical QM region? I have put force put in the MOTION section 
(&MOTION&MD&PRINT&FORCE), and got the file of **-frc-1.xyz. I also put 
force print in the QMMM FORCE_EVAL section (&FORCE_EVAL&PRINT&FORCE), and 
got the ATOMIC FORCE in [a.u. ] in the output file. *
*How can I calculate the force of the dynamic QM region and how the test 
the convergence of it?*

*Thank you very much for your help.*

*Happy New year.*

*Wei*
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