Jumps in potential energy in ad- buffer force QM/MM simulations

Rahul Hardikar hardika... at gmail.com
Thu Mar 15 09:26:54 UTC 2018

Dear Experts,

How can one understand the equilibration when using an adaptive buffer 
force QM/MM simulation. The reason is that when I plot the K.E., T and P.E. 
over the trajectory
there are jumps in P.E. due to change in number of atoms in the QM_CORE and 
QM_BUFFER regions. The K.E. and T however do not show these jumps at all.
What is the best way to scale the P.E. in order to see/show the 
equilibrated region. Please find the plot attached for your reference.

Thanks in advance,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180315/e770b023/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: energy.png
Type: image/png
Size: 13225 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180315/e770b023/attachment.png>

More information about the CP2K-user mailing list