Statements (51)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational method
|
| gptkbp:basedOn |
gptkb:Newton's_equations_of_motion
|
| gptkbp:developedBy |
1950s
|
| https://www.w3.org/2000/01/rdf-schema#label |
Molecular Dynamics Method
|
| gptkbp:implementedIn |
gptkb:CHARMM
gptkb:NAMD gptkb:GROMACS gptkb:LAMMPS gptkb:AMBER |
| gptkbp:output |
trajectories
energies structural properties |
| gptkbp:relatedTo |
gptkb:Monte_Carlo_method
gptkb:ab_initio_molecular_dynamics coarse-grained modeling |
| gptkbp:requires |
gptkb:Field
initial coordinates initial velocities |
| gptkbp:SIM |
motion of atoms
motion of molecules |
| gptkbp:studiedBy |
diffusion
interfaces nanomaterials phase transitions gases liquids polymers solids crystals solutions membranes clusters surfaces biomolecules mechanical properties amorphous materials vibrational properties |
| gptkbp:usedFor |
material properties
protein folding drug design studying molecular systems |
| gptkbp:usedIn |
biochemistry
biophysics chemistry materials science physics |
| gptkbp:uses |
thermostats
periodic boundary conditions barostats |
| gptkbp:bfsParent |
gptkb:MDM
|
| gptkbp:bfsLayer |
7
|