InputMD

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Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory.

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# basis set basis 6-31++g # coordinates file coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz # molecule charge # molecule charge charge 0 # SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP method blyp # add dispersion correction (DFT-D) dftd yes # type of the job (energy/gradient/md/minimize/ts): energy run minimize end