[Pw_forum] Do you think we could fix certain bond length during the relax calculation

[vega lew]

  Dear all,

I want to calculate the energy barrier for breaking certain bond on 
solid surface. The NEB is most straightforward method to do this. But my 
system is very large, the NEB is very time consuming method. So I want 
to fix the bond to a series of length, such as 1.0A, 1.1A, 1.2A, 1.3A 
......, and plot the energy profile during the bond stretch process.
But I found the Q-E have no direct command to control the bond length of 
the system. How could I cope with this problem of Q-E?

thank you in advance. Any suggestion is greatly appreciated.

best wishes,

vega
-- 

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Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
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Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building,
Xinmofan Road 5#, Nanjing, China
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