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