第八讲动态模拟

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ClassicaltrajectoriesDynamicsimulationsNewton’sequationofmotiondrrdEfam)(SecondordermodelsurfaceGmUxxmUUHmmUrrHrrrrGr2/102/12/12/100022000000)()()()()(21)()(tiitiiiiiiijijtijjjijiiiitgqqhgdtdphLetxxHGdxdEdtxdmEEJCP,111,3800(1999)iiiiqhgdtdpsolutioniiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiiihpbhgatbtatphtbtatqtgptphtptgtqtbtatphtbtatq22/)0(/)]cosh()sinh([)(0)sinh()]cosh(1[)()0()(0,)0(21)()]cos()sin([)(0)sin()]cos(1[)(CartesiancoordinatesandvelocitiesUpmxUqmxx2/12/10dtdVelocityVerletmethod)]()([21)()()(21)()()(2ttttttttttttttaavvavrr)(ttr)(21)()21(tttttavvThreestep:(1)calculate(2)calculate(3)calculate)(21)21()(tttttttavvEnergyconservation21111111()()()1()2()(())()()NNNiiiiiiiiiiNNijijiNNijijiijEtHtVtdvdHdmvmvvfdtdtdtVtvrtdvrdVVdtvrdt11,11,1()()()()()ijijijjiijNNNNNijijiiiiijjiijjiiiidvrdvrdvrdrdrdtdrdtdrdtvrvrdrdrdVvfdtrdtdtrDRC计算输入文件输出结果ADMP输入文件输出文件

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