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Using quantum mechanical forces in Newtonian molecular dynamics 
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#1
May912, 08:18 PM

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Hi All,
I'm trying to write some "wrapper" software that uses forces calculated from a quantum mechanical potential (ie. HartreeFock, DFT, etc.) to evolve a system according to classical Newtonian mechanics (ignoring any periodic boundary conditions, etc.). I believe I have successfully coded the Velocity Verlet integrator, but I can't quite work out how I'm supposed to manipulate the units of Force, being the energy gradient with respect to the nuclear positions. I was wondering whether anyone could help me out with this. I have velocities in Bohr per second, Force in Hartree per Bohr, and mass is in atomic mass units. Thanks for taking the time to read my question, and doublethanks for any replies! :) Jason 


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