howto:ic-qmmm
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- | ====== How to run IC-QM/MM simulations for interface systems ====== | + | This page has been moved to: https://manual.cp2k.org/trunk/methods/qm_mm/image_charges.html |
- | + | ||
- | ===== Introduction ===== | + | |
- | + | ||
- | The image charge (IC) augmented QM/MM model in CP2K is designed for the simulation of adsorbate-metal systems. The adsorbate is treated by QM whereas the metallic substrate is described by classical force fields, see <imgref fig: | + | |
- | < | + | |
- | \begin{equation} | + | |
- | | + | |
- | | + | |
- | \end{equation} | + | |
- | + | ||
- | where $\mathbf{R}_\mathrm{a}$ is the position of metal atom $a$ and $g_a$ the spherical Gaussian function located at $a$. The expansion coefficients $c_a$ are unknown and determined in a self-consistent procedure imposing the constant-potential condition within a metal, i.e. the sum of $V_H(\mathbf{r})$ generated by the charge density $\rho(\mathbf{r})$ of the molecule and $V_m(\mathbf{r})$ generated by $\rho_m$ | + | |
- | + | ||
- | \begin{equation} | + | |
- | | + | |
- | | + | |
- | | + | |
- | \end{equation} | + | |
- | In this expression $V_0$ is a constant potential that can be different from zero, if an external potential is applied. | + | |
- | The implementation is embedded in the Gaussian and plane waves scheme of CP2K and thus naturally suited for periodic systems. Details of the theory and implementation are described in [[doi> | + | |
- | + | ||
- | ===== Basic input ===== | + | |
- | + | ||
- | The IC method is specified in the [[inp> | + | |
- | + | ||
- | <code cp2k> | + | |
- | &QMMM | + | |
- | : | + | |
- | : | + | |
- | & | + | |
- | MM_ATOM_LIST 1..576 | + | |
- | EXT_POTENTIAL 0.0 | + | |
- | & | + | |
- | + | ||
- | &END QMMM | + | |
- | </code> | + | |
- | + | ||
- | The keyword [[inp> | + | |
- | + | ||
- | ===== Print options ===== | + | |
- | + | ||
- | Detailed energy information and the normalized IC coefficients $q_a$ can be printed out by [[inp> | + | |
- | < | + | |
- | &QMMM | + | |
- | : | + | |
- | : | + | |
- | & | + | |
- | & | + | |
- | &END | + | |
- | & | + | |
- | + | ||
- | &END QMMM | + | |
- | </ | + | |
- | + | ||
- | ===== Advanced input options ===== | + | |
- | Additional keywords that can be set in [[inp> | + | |
- | <code cp2k> | + | |
- | + | ||
- | & | + | |
- | MM_ATOM_LIST 1..576 | + | |
- | EXT_POTENTIAL 0.0 | + | |
- | WIDTH 3.5 | + | |
- | IMAGE_MATRIX_METHOD MME | + | |
- | DETERM_COEFF CALC_MATRIX | + | |
- | RESTART_IMAGE_MATRIX .false. | + | |
- | &END IMAGE_CHARGE | + | |
- | + | ||
- | </code> | + | |
- | | + | |
- | [[inp> | + | |
- | [[inp> | + | |
- | [[inp> | + | |
- | **Note that setting of these additional keywords is typically not required.** The default settings are fine. | + | |
- | ===== Typical setup ===== | + | |
- | The typical setup for an IC-QM/MM simulation is as follows | + | |
- | + | ||
- | * adsorbed molecules described by DFT | + | |
- | * metal is constrained or described by an embedded atom model (EAM) | + | |
- | * Interactions between QM and MM: | + | |
- | * Pauli repulsion, dispersion etc. modeled by force fields e.g. Lennard Jones | + | |
- | | + | |
- | + | ||
- | + | ||
- | ===== Example input files ===== | + | |
- | + | ||
- | 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: | + | |
- | * H2O@Pt111: {{: | + |
howto/ic-qmmm.1506698786.txt.gz · Last modified: 2020/08/21 10:15 (external edit)