Category:Molecular Dynamics

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Revision as of 17:33, 4 June 2019 by Karsai (talk | contribs)

To get an idea about what basically molecular dynamics is and what the main contents are we refer the reader to references [1] and [2]. After understanding the theory behind molecular dynamics we refer the reader to Molecular dynamics calculations, which describes how to run standard molecular dynamics simulations. Every advanced molecular dynamics method builds on the knowledge in that tutorial and should be ideally only viewed after understanding the basics.

Theory

How to

Compilation

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

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