Molecular dynamics calculations: Difference between revisions

Revision as of 07:34, 24 May 2019

Compilation

First of all to run molecular dynamics calculation VASP has to be compiled using the -Dtbdyn precompiler flag in the makefile.include file. A sample input using this tag would look like this:

CPP     = $(CPP_) -DHOST=\"IFC9_fftw\" \
          -Dkind8 -DNGXhalf  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc  \
          -Dtbdyn

Main INCAR tags

IBRION=0: Molecular dynamics calculations are enabled by setting the IBRION tag to 0.
MDALGO: This tag selects the type of molecular dynamics calculations that is going to be executed (regular equations of motion, metadynamics etc.). It also includes the choice of ensemble, thermostat and barostat.

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+== Compilation ==
+First of all to run molecular dynamics calculation VASP has to be compiled using the [[Precompiler_flags|-Dtbdyn]] precompiler flag in the makefile.include file. A sample input using this tag would look like this:
+ CPP     = $(CPP_) -DHOST=\"IFC9_fftw\" \
+           -Dkind8 -DNGXhalf  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc  \
+           -Dtbdyn
+== Main INCAR tags ==
+*{{TAG|IBRION}}=0: Molecular dynamics calculations are enabled by setting the {{TAG|IBRION}} tag to 0.
+*{{TAG|MDALGO}}: This tag selects the type of molecular dynamics calculations that is going to be executed (regular equations of motion, metadynamics etc.). It also includes the choice of ensemble, thermostat and barostat.
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 [[Category:Molecular Dynamics]][[Category:Howto]]