Category:Molecular Dynamics: Difference between revisions
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== How to == | == How to == | ||
*Basic molecular dynamics calculations: {{TAG|Molecular dynamics calculations}}. | *Basic molecular dynamics calculations: {{TAG|Molecular dynamics calculations}}. | ||
*Thermostats: {{TAG|Thermostats}}. | |||
*Interface pinning: {{TAG|Interface pinning calculations}}. | *Interface pinning: {{TAG|Interface pinning calculations}}. | ||
*Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | *Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | ||
Revision as of 06:40, 3 June 2019
IMPORTANT NOTE: The simulation methods described in this section are included in VASP as of version 5.2.12, and require VASP to be compiled with the cpp flag -Dtbdyn that should be included in the corresponding line of makefile, as for instance in the following example:
CPP = $(CPP_) -DHOST=\"IFC9_fftw\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
-Dtbdyn
Theory
- Interface pinning: Interface pinning calculations.
- Constrained molecular dynamics: Constrained molecular dynamics.
- Metadynamics: Metadynamics.
- Biased molecular dynamics: Biased molecular dynamics.
- Slow-growth approach: Slow-growth approach.
How to
- Basic molecular dynamics calculations: Molecular dynamics calculations.
- Thermostats: Thermostats.
- Interface pinning: Interface pinning calculations.
- Constrained molecular dynamics: Constrained molecular dynamics.
- Metadynamics: Metadynamics.
- Biased molecular dynamics: Biased molecular dynamics.
- Slow-growth approach: Slow-growth approach.
- Monitoring of geometric parameters: Monitoring geometric parameters.
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