Description
Return one molecular-dynamics half kick.
A simulation update combines supplied states, fluxes, forces and time conventions. Local integration and interface terms can be evaluated independently, while a full solver must also supply consistent fields, boundary conditions, conservation and convergence behavior.
Return one molecular-dynamics half kick.
When to use this tool
Use Molecular Dynamics Half Kick One Axis when checking one explicitly supplied integration, flux or lattice-population contribution.
How to use the tool and how it works
- Enter velocity, force, mass, step. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read increment, nextVelocity. Use the output convention below.
Return one molecular-dynamics half kick. Require mass > 0 and step >= 0; increment = force*step/(2*mass), nextVelocity = velocity+increment.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| velocity | Velocity | Required. Finite number. |
| force | Force | Required. Finite number. |
| mass | Mass | Required. Finite number; strictly above 0. |
| step | Step duration or increment under the stated convention. | Required. Finite number; minimum 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| increment | Increment | Required. Finite number. |
| nextVelocity | Next Velocity | Required. Finite number. |
{
"input": {
"velocity": 2,
"force": 4,
"mass": 2,
"step": 0.5
},
"output": {
"increment": 0.5,
"nextVelocity": 2.5
}
}Limitations and assumptions
- Use consistent force/mass/time units; this is one velocity component, without force evaluation or a complete Verlet trajectory.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Use and validate the complete numerical method with its state initialization, boundary conditions and physical model for a reliable simulation.
References
Similar or alternative tools
- Leapfrog Half Step Velocity Offset
Return leapfrog velocities at neighboring half steps.
- Energy Drift Per Step
Return total energy drift and average drift per step.