[CP2K-user] Force-mixing failed to find QM_KIND mapping for atom of type O

Kalven Davis mxh... at 163.com
Sat Jul 17 03:31:31 UTC 2021

Dear Experts/cp2k users ,
 I am trying to simulate hydartion reaction at the liquid interface using 
AdBF-QMMM. When I add keywords of adbf at Force-MIXING SECTION, the error 
occurs (Force-mixing failed to find QM_KIND mapping for atom of type O) 
.For QM_KIND_ELEMENT_MAPPING keyword, the official website gives the 
following explanation: *Mapping from elements to QM_KINDs for adaptively 
included atoms.* I don't  understand what  this  means. Is it the type of 
atom corresponding to the atoms (C, H, O, etc.) in QM region? In the pdb 
file, I use OT to represent the O atom. Is the keyword set  like this : 
QM_KIND_ELEMENT_MAPPING OT O? In addition, is QM_KIND set to O or OT?
On the other hand, do the & QM_ NON_ ADAPTIVE and & BUFFER_ NON_ ADAPTIVE 
Section need to be set? When MM_INDEX keyword in QM_MMBUFFER_ NON_ 
ADAPTIVE  is set, does this mean that the atoms can only be in the buffer 
Thank you for any possible help.


CRYST1   20.000   20.000   80.000  90.00  90.00  90.00 P 1           1
ATOM      1 OT                   0.056  14.208   6.105  0.00  0.00         
ATOM      2 HT                   0.422  13.266   6.109  0.00  0.00         
ATOM      3 HT                   0.900  14.668   6.154  0.00  0.00         
ATOM      4 OT                  18.785   5.590   4.168  0.00  0.00         
ATOM      5 HT                  19.343   4.898   3.725  0.00  0.00         
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210716/3e9631a5/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mol_solv-opt.inp
Type: chemical/x-gamess-input
Size: 4045 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210716/3e9631a5/attachment.inp>

More information about the CP2K-user mailing list