InputMD

go back to Main Page, Computational Resources, Computational Codes, TeraChem

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

---

1. basis set

basis 6-31++g

1. coordinates file

coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz

1. molecule charge
2. molecule charge

charge 0

1. SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP

method blyp

1. add dispersion correction (DFT-D)

dftd yes

1. type of the job (energy/gradient/md/minimize/ts): energy

run minimize end