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.

---

# 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