howto:langevin_regions
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| howto:langevin_regions [2014/03/23 16:33] – created ltong | howto:langevin_regions [2014/03/23 17:09] – [How to Perform Molecular Dynamics With A Sub Set of Atoms Undergoing NVT Langevin Dynamics And The Rest Undergoing NVE Born-Oppenheimer Dynamics] ltong | ||
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| 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. | ||
| - | The example files are contained in langevin_regions.tgz. The calculation were carried out using CP2K version 2.5. | + | The example files are contained in {{:howto:langevin_regions.tgz|langevin_regions.tgz}}. The calculation were carried out using CP2K version 2.5. |
| ===== Input Flags ===== | ===== Input Flags ===== | ||
howto/langevin_regions.txt · Last modified: 2024/01/15 09:26 by oschuett