COMPUTER METHODS IN PHYSICS
COMPUTER METHODS IN PHYSICS PHZ 3151
University of Central Florida
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This 6 page Class Notes was uploaded by Humberto Romaguera II on Thursday October 22, 2015. The Class Notes belongs to PHZ 3151 at University of Central Florida taught by Patrick Schelling in Fall. Since its upload, it has received 34 views. For similar materials see /class/227502/phz-3151-university-of-central-florida in Physics 2 at University of Central Florida.
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Date Created: 10/22/15
Chapter 9 Moleculardynamics Integrate equations of motion classical Discrete form of Newton s second law Forces from interaction potential gt Fl VlUr1r2rN For a simple pair potential we get s s 1 Ur1rN Egljumj Integrating equations of motion d dv dv Fixmi Vlx FZ dt by 1 dt dt dv dzx N xin1 2xin xin 1 dt alt2 At2 This works out to give the Verlet algorithm F iAtz m l xin 1 2xln xin 1 Ireps 0n LennardJones potential for noble gas 2 rlslgma Heat capacity Angle brackets thermal average In MD thermal averages done by time average Heat capacity given by fluctuations in total energy Radial distribution function gr piNltEar a p is the density NQ Diracdelta defined numerically not infinitely sharp In an ideal gas gr 1 In a liquid gr 1 at long ranges short range structure In a crystal g r has sharp peaks longrange order
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