Category:Molecular Dynamics: Difference between revisions

From VASP Wiki
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*Biased molecular dynamics: {{TAG|Biased molecular dynamics}}.
*Biased molecular dynamics: {{TAG|Biased molecular dynamics}}.
*Slow-growth approach: {{TAG|Slow-growth approach}}.
*Slow-growth approach: {{TAG|Slow-growth approach}}.
*Monitoring: [[MDALGO#Monitoring geometric parameters|Monitoring of geometric parameters]].
*Monitoring of geometric parameters: [[MDALGO#Monitoring geometric parameters|Monitoring geometric parameters]].


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[[Category:VASP|Molecular Dynamics]]
[[Category:VASP|Molecular Dynamics]]

Revision as of 10:31, 14 March 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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