Md nsteps - Revision history

Miguel Caro at 11:07, 18 July 2021

2021-07-18T11:07:43Z

Miguel Caro at 11:06, 18 July 2021

2021-07-18T11:06:59Z

Miguel Caro at 11:01, 18 July 2021

2021-07-18T11:01:27Z

Miguel Caro at 11:01, 18 July 2021

2021-07-18T11:01:03Z

Miguel Caro at 10:57, 18 July 2021

2021-07-18T10:57:55Z

Miguel Caro: 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 `tempe..."`


2021-07-18T10:57:28Z
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..."
New page
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>temperature</code> keyword

! style="text-align:left;"| Required/optional

! style="text-align:left;"| Type

! style="text-align:left;"| Accepted values

! style="text-align:left;"| Default

! style="text-align:left;"| See also

|-

| Required for MD

| Integer

| Any positive integer

| None

| [[Molecular dynamics]] [[md_step]]

|}



=== Example ===



 md_nsteps = 10000

← Older revision		Revision as of 11:07, 18 July 2021
Line 1:		Line 1:
−	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 ===

@@ Line 1: / Line 1: @@
-Number of molecular dynamics steps to run. The total duration of the MD run is this number times <code>[[md_step]]</code>.
+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.
 === Summary ===
@@ Line 11: / Line 11: @@
 ! style="text-align:left;"| See also
 |-
-| Required for MD
+| Optional for MD
 | Integer
 | Any positive integer
-| None
+| 1
 | [[Molecular dynamics]], <code>[[md_step]]</code>
 |}

← Older revision		Revision as of 11:01, 18 July 2021
Line 1:		Line 1:
−	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>.

	=== Summary ===		=== Summary ===

Md nsteps - Revision history

Miguel Caro at 11:07, 18 July 2021

Miguel Caro at 11:06, 18 July 2021

Miguel Caro at 11:01, 18 July 2021

Miguel Caro at 11:01, 18 July 2021

Miguel Caro at 10:57, 18 July 2021

Miguel Caro: 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 tempe..."

Miguel Caro: 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 `tempe..."`