Difference between revisions of "Md nsteps"
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Miguel Caro (talk | contribs) (Created page with "Number of molecular dynamics steps to run. The total duration of the MD run is this number times md_step. === Summary === {| class="wikitable" |+ Summary for <code>tempe...") |
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| − | Number of molecular dynamics steps to run. The total duration of the MD run is this number times [[md_step]]. | + | 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 === | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |+ Summary for <code> | + | |+ Summary for <code>md_nsteps</code> keyword |
! style="text-align:left;"| Required/optional | ! style="text-align:left;"| Required/optional | ||
! style="text-align:left;"| Type | ! style="text-align:left;"| Type | ||
| Line 11: | Line 11: | ||
! style="text-align:left;"| See also | ! style="text-align:left;"| See also | ||
|- | |- | ||
| − | | | + | | Optional for MD |
| Integer | | Integer | ||
| Any positive integer | | Any positive integer | ||
| − | | | + | | 1 |
| − | | [[Molecular dynamics]] [[md_step]] | + | | [[Molecular dynamics]], <code>[[md_step]]</code> |
|} | |} | ||
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
