Introduction to Molecular Dynamics Simulations
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Introduction to Molecular Dynamics Simulations
A Practical Guide Using C/C++, FORTRAN, and Python
Beu, Titus A.
Taylor & Francis Ltd
01/2026
512
Dura
Inglês
9781138626690
Pré-lançamento - envio 15 a 20 dias após a sua edição
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Introduction. Basic molecular dynamics. Force fields. Time integration and special numerical techniques. Vibrational analysis of molecular compounds. Static and dynamical properties of simple fluids. Parallelization. Long-range interactions and periodic boundary conditions. Complex fluids. Rigid molecules. Tight-binding force fields. ADVANCED MOLECULAR DYNAMICS SIMULATIONS. State-of-the-art molecular dynamics simulation software (Amber, Gromacs, NAMD). Molecular dynamics simulations using the NAMD package. Analysis of trajectories. Adjusting force fields to ab initio calculations
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molecular dynamics;molecular simulation;MD simulation;NAMD;computer simulation
Introduction. Basic molecular dynamics. Force fields. Time integration and special numerical techniques. Vibrational analysis of molecular compounds. Static and dynamical properties of simple fluids. Parallelization. Long-range interactions and periodic boundary conditions. Complex fluids. Rigid molecules. Tight-binding force fields. ADVANCED MOLECULAR DYNAMICS SIMULATIONS. State-of-the-art molecular dynamics simulation software (Amber, Gromacs, NAMD). Molecular dynamics simulations using the NAMD package. Analysis of trajectories. Adjusting force fields to ab initio calculations
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
