The algorithm used in a computational method
The angle between two atoms
1
1
An elementary constituent of matter, made of a nucleus and electrons
A method for coupling the particles in a molecular dynamics simulation to an external barostat for controlling pressure
The bonded terms of an interaction potential in simulations
The cartesian coordinates of an object in 3D space with respect to a reference system
A chemical property of a material
A specific computational method for simulating the properties or the behavior of a material or materials
The spatial coordinates of a structural entity
A material structure with periodicity in space in one, two or three dimensions
A computational method for evaluating interaction potentials based on density functional theory
An electrical experimental method or procedure
An electromagnetic property of a material
An experimental operation/procedure or a set of experimental operations/procedures for determining or measuring the properties or the behavior of a material or materials
A specific experimental method for determining or measuring the properties or the behavior of a material or materials
A method used to couple particles in a molecular dynamics simulation to an external reference systems
A 4-body interaction potential term
A computational method for evaluating interaction potentials based on the Hartree-Fock theory
The integrator of the equation of motions in molecular dynamics simulations
The interaction potential used in a specific computational method
The parameters of a lattice in a periodic structure
A portion of physical matter
A mechanical property of a material
A material composed of aggregates of molecules of the same kind or of different kind
A computational tool or algorithm for molecular dynamics simulation
A potential based on molecular mechanics
A chemically well-defined system made up of atoms kept together by chemical bonds
The constant-pressure constant-temperature (isothermal-isobaric) simulation ensemble in molecular dynamics
The constant-energy (microcanonical) simulation ensemble in molecular dynamics
The constant-temperature (canonical) simulation ensemble in molecular dynamics
The non bonded terms of an interaction potential in simulations
An optical experimental method or procedure
A computational tool or algorithm for structural optimization
The orientation of a system in 3D space with respect to a reference orientation
A pseudo-particle used in simulations
The components of an interaction potentials
1
1
A chemico-physical property of a material or materials
A potential based on quantum mechanics
The quaternion coordinate vector of a system in 3D space with respect to a reference orientation
The matrix representing the rotation of a system in 3D space with respect to a reference orientation
A computational operation/procedure or a set of computational operations/procedures for simulating the properties or the behavior of a material or materials
The thermodynamic ensemble in which a molecular dynamics simulation is performed
The spherical coordinates of an object in 3D space with respect to a reference system
A structural unit in which a structure can be decomposed into
A chemically well-defined structural unit, for example a functional group, constituting
The structure of a material or materials
An algorithm or tool for the manipulation of a structure
A time-of-flight experimental method
A method for coupling the particles in a molecular dynamics simulation to an external thermostat for controlling temperature
A 3-body interaction potential term
A 2-body interaction potential term
BFO:0000002
continuant
BFO:0000015
process
BFO:0000140
continuant fiat boundary
1
H
1.0
1.0
1.0
0.1
0.1
1.0
1
H
2.0
2.0
2.0
0.2
0.2
1.0
1
H
11.0
11.0
11.0
1
H
12.0
12.0
12.0
8
O
0.0
0.0
0.0
0.0
0.0
1.0
8
O
10.0
10.0
10.0
Solvent
2
0.5
0.5
0.5