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Dear all,<br>
<br>
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.<br>
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?<br>
<br>
thank you in advance. Any suggestion is greatly appreciated. <br>
<br>
best wishes,<br>
<br>
vega<br>
<div class="moz-signature">-- <br>
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================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical
Engineering<br>
Nanjing University of Technology, 210009, Nanjing, China<br>
***************************************************************<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
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