Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
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<strong>Molecular</strong> <strong>Simulation</strong><strong>Molecular</strong> <strong>Modeling</strong>Newton Mechanics of ParticlesNewton’s laws determine motion of particles.d rdt2i2=FmiiThe force on each particles can be calculated from derivative of thepotential energy.Fi=−∇riU ( r , r2,..., r1 NThe potential energy is usually approximated by pair summation.∑∑U r , r ,..., r ) = u(r − r )(1 2Nij>i)ij<strong>Molecular</strong> Dynamics<strong>Molecular</strong> <strong>Modeling</strong>Solve the equations of motion using “<strong>Molecular</strong>Mechanics”x 3F(x 2 )x 1F(xx 2 1 )x’ 3
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