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gptkbp:instanceOf
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computational simulation method
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gptkbp:application
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gptkb:nanotechnology
protein folding
drug design
liquid simulations
material property prediction
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gptkbp:developedBy
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gptkb:Alder_and_Wainwright
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gptkbp:field
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biophysics
computational chemistry
materials science
physics
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https://www.w3.org/2000/01/rdf-schema#label
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Molecular dynamics
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gptkbp:introducedIn
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1957
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gptkbp:output
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trajectories of particles
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gptkbp:relatedTo
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gptkb:Monte_Carlo_simulation
gptkb:Field
gptkb:ab_initio_molecular_dynamics
coarse-grained modeling
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gptkbp:software
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gptkb:CHARMM
gptkb:NAMD
gptkb:GROMACS
gptkb:LAMMPS
gptkb:AMBER
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gptkbp:usedFor
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simulating motion of atoms and molecules
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gptkbp:uses
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gptkb:Ewald_summation
gptkb:statistical_mechanics
gptkb:Langevin_dynamics
gptkb:Brownian_dynamics
gptkb:NPT_ensemble
gptkb:NVE_ensemble
gptkb:NVT_ensemble
gptkb:Newton's_equations_of_motion
gptkb:Verlet_algorithm
gptkb:leapfrog_algorithm
gptkb:velocity_Verlet_algorithm
ensemble methods
parallel computing
thermostats
visualization tools
periodic boundary conditions
structural analysis
GPU acceleration
barostats
cutoff methods
neighbor lists
potential energy functions
thermodynamic properties
time integration algorithms
trajectory analysis
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gptkbp:bfsParent
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gptkb:Berry_phase
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gptkbp:bfsLayer
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5
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