howto:ic-qmmm
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howto:ic-qmmm [2017/09/29 15:21] – [Print options] dgolze | howto:ic-qmmm [2017/09/29 15:26] – [Print options] dgolze | ||
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===== Print options ===== | ===== Print options ===== | ||
- | The detailed | + | Detailed |
<code cp2k> | <code cp2k> | ||
&QMMM | &QMMM | ||
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The first input example is a single guanine molecule on an Au111 surface using a modified Born-Mayer potential to describe Pauli repulsion and dispersion between molecule and metal. The second example is a single water molecule on Pt111. The interactions between water and metal are modeled by the Siepmann-Sprik potential, see [[doi> | The first input example is a single guanine molecule on an Au111 surface using a modified Born-Mayer potential to describe Pauli repulsion and dispersion between molecule and metal. The second example is a single water molecule on Pt111. The interactions between water and metal are modeled by the Siepmann-Sprik potential, see [[doi> | ||
- | * Guanine@Au111: | + | * Guanine@Au111: |
* H2O@Pt111: {{: | * H2O@Pt111: {{: |
howto/ic-qmmm.txt · Last modified: 2024/01/03 13:12 by oschuett