[CP2K-user] [CP2K:19495] CP2K - data abstracted from electrostatic embedding in QM/MM

JayLIN zlin869 at aucklanduni.ac.nz
Mon Nov 13 01:56:01 UTC 2023


Dear users and developers,

I am currently working on abstracting the electrostatic potential of 
individual atoms within the Quantum Mechanics (QM) subsystem, which arises 
during its interaction with the Molecular Mechanics (MM) subsystem. In the 
output generated by the simulation, specifically under 'INP. 
FORCE_EVAL/QMMM#PRINT,' I can merely obtain the total 'QM/MM Electrostatic 
Energy.'

Could you provide some assistance or suggestion about that? I appreciate 
your help in advance.

Regards,
J. LIN

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/095cc55b-44c2-482a-a7e0-749401138051n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231112/4fce8d01/attachment.htm>


More information about the CP2K-user mailing list