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

How to


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