Quenneville_Strachan_Lab - Exercise for Empirical Reactive...

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Exercise for Empirical Reactive Force Fields Shock compression of RDX ReaxFF is an empirical force field that can treat bond breaking and bond formation. The code was developed at CalTech be Adri van Duin and Bill Goddard. If you are interested in using the code, contact Bill Goddard: [email protected] This exercise will introduce you to atomistic simulation of shocked explosives. It will demonstrate the usefulness of the Reax force field for prediction of shock-induced chemistry. For more information, see Strachan, et al, Phys Rev. Lett. , 91(9), 098301 (2003). The material is RDX, cyclic-[CH 2 N(NO 2 )] 3 , and the simulation will involve the collision of 2 unit cells of the material at 10 km/s (10 nm/ps). (One unit cell contains 8 molecules – 168 atoms.) This is a strong shock, allowing you to see results with a reasonable amount of computer time. The simulation has been run for 100 fs, to make your run-time shorter. The initial geometry is located in ‘initial.xyz’. Your starting configuration and velocities are in
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