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howto:langevin_regions

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howto:langevin_regions [2014/03/23 17:09] ltong [How to Perform Molecular Dynamics With A Sub Set of Atoms Undergoing NVT Langevin Dynamics And The Rest Undergoing NVE Born-Oppenheimer Dynamics] |
howto:langevin_regions [2014/03/23 17:11] (current) ltong |
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In this tutorial, we are going to show the reader how to perform Langevin molecular dynamics for a sub set of atoms in the simulation cell, with the rest of the atoms undergoing Born-Oppenheimer molecular dynamics. We assume the reader has already got the basic knowhow of performing molecular dynamics using CP2K. | In this tutorial, we are going to show the reader how to perform Langevin molecular dynamics for a sub set of atoms in the simulation cell, with the rest of the atoms undergoing Born-Oppenheimer molecular dynamics. We assume the reader has already got the basic knowhow of performing molecular dynamics using CP2K. | ||

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+ | To be able to perform this calculation, you must have CP2K version 2.5 or above. | ||

We will use a simple 64 atoms face centred cubic bulk Si as an example. The system will start from a relaxed ground state structure (i.e. a geometry optimisation calculation has first been performed already), with the first atom will be displaced slightly from its optimal position, which then kick-starts the molecular dynamics. The initial atomic velocities are set to be zero. The first 24 atoms in the system will be performing NVT Langevin dynamics, while the rest will be performing NVE Born-Oppenheimer dynamics. | We will use a simple 64 atoms face centred cubic bulk Si as an example. The system will start from a relaxed ground state structure (i.e. a geometry optimisation calculation has first been performed already), with the first atom will be displaced slightly from its optimal position, which then kick-starts the molecular dynamics. The initial atomic velocities are set to be zero. The first 24 atoms in the system will be performing NVT Langevin dynamics, while the rest will be performing NVE Born-Oppenheimer dynamics. |

howto/langevin_regions.txt ยท Last modified: 2014/03/23 17:11 by ltong

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