COORDINATION

Feng Lai laifeng... at gmail.com
Sat Oct 31 14:40:53 CET 2015


Dear all,
    
   I am a newer of CP2K, and I am trying to simulate how the Au -HS 
complexes change in fluid. The paper (First principles molecular dynamics 
insights into Au-HS complexing in geofluids) tell me that in order to 
achieve reasonable equilibrations, these systems are equilibrated while 
constraining the active bonds or the coordination number of central atom to 
prevent the reactions to happen and in the production stages the 
constraints are removed .When I was constructing the COLVAR section, I had 
no idea how to set the value of NN, ND and R_O. Could anyone tell me how 
can I get the value of these sets for the specific atom pair. And I also 
don't which value I should use to set the TARGET of the CONSTRAINT section.
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