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howto:ic-qmmm [2017/09/29 15:21] – [Print options] dgolzehowto:ic-qmmm [2017/09/29 15:25] – [Example input files] dgolze
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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>10.1063/1.469429 | J. Chem. Phys., 102, 511 (1995)]]. 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>10.1063/1.469429 | J. Chem. Phys., 102, 511 (1995)]].
  
-   * Guanine@Au111: {{:howto:au111_gua.tar.gz|Au111_guanine.tar.gz}} +   * Guanine@Au111: {{:howto:au111_guanine.tar.gz|Au111_guanine.tar.gz}} 
    * H2O@Pt111: {{:howto:pt111_1h2O.tar.gz|Pt111_1H2O.tar.gz}}     * H2O@Pt111: {{:howto:pt111_1h2O.tar.gz|Pt111_1H2O.tar.gz}} 
howto/ic-qmmm.txt · Last modified: 2024/01/03 13:12 by oschuett