Md step
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Duration/size of each time step in a molecular dynamics run, in fs. The total duration of the MD run is this number times md_nsteps
. It is technically an optional keyword but we strongly recommend to set it explicitly.
Summary
Required/optional | Type | Accepted values | Default | See also |
---|---|---|---|---|
Optional for MD | Real | Any positive real | 1. | Molecular dynamics, md_nsteps
|
Example
md_step = 1.