QMMM - MM atom as link atom to two QM atoms?

ganta.pra... at gmail.com ganta.pra... at gmail.com
Fri Apr 6 14:45:38 UTC 2018

Dear CP2K users/team,

I am trying to do QMMM simulation of diaspore surface as shown in figure 
below. I want to do QMMM simulation using LINK atoms approach and I defined 
top layer as QM and bottom layer as MM. 

 When I assign QM1 and MM, QM2 and MM as links in LINK section I got below 

 *   ___                                                                    
 *  /   \                                                                  
 * [ABORT]                                                                  
 *  \___/                             CPASSERT failed                      
 *    |                                                                    
 *  O/|                                                                    
 * /| |                                                                    
 * / \                                                        
qmmm_init.F:1118 *                                                          
 ===== Routine Calling Stack =====                                          
            2 qmmm_env_create                                              
            1 CP2K                                       

But when I define link section with QM1 atom and MM atom only, the 
simulation is running (may be not accurate) and also if I define QM2 atom 
with MM atom only then the simulation is running. But when I define both I 
get the error mentioned above.

Please let me know if you have any suggestions.  Have a nice weekend.

Thanks and Regards,

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