Difference between revisions of "Md nsteps"
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| − | Number of molecular dynamics steps to run. The total duration of the MD run is this number times <code>[[md_step]]</code>. It is technically an optional keyword but we strongly recommend to set it explicitly. | + | Number of molecular dynamics steps to run. The total duration of the MD run is this number times <code>[[md_step]]</code>. It is technically an optional keyword but we strongly recommend to set it explicitly (you usually want to run more than the default of 1 step!). |
=== Summary === | === Summary === | ||
Latest revision as of 11:07, 18 July 2021
Number of molecular dynamics steps to run. The total duration of the MD run is this number times md_step. It is technically an optional keyword but we strongly recommend to set it explicitly (you usually want to run more than the default of 1 step!).
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional for MD | Integer | Any positive integer | 1 | Molecular dynamics, md_step
|
Example
md_nsteps = 10000
