Difference between revisions of "Points"

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(Created page with "The <code>points</code> keyword is a '''required''' keyword in the <code>input</code> file. It takes 1 argument, the number of MD snapshots to be read from the trajector...")
 
 
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The <code>points</code> keyword is a '''required''' keyword in the <code>[[input]]</code> file. It takes 1 argument, the number of MD snapshots to be read from the [[trajectory file]]. Example:
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The <code>points</code> keyword is a '''required''' keyword in the <code>[[input]]</code> file. It takes 1 argument, the number of MD snapshots to be read from the [[trajectory file]].
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<code>points</code> needs to be consistent with <code>[[tau]]</code>, in such a way that the time step is given by <code>tau</code>/<code>points</code>. Note that <code>points</code> can be smaller or equal to the total number of snapshots in the [[trajectory file]]. If it is smaller, the first <code>points</code> snapshots will be read in, and the rest will be ignored. This is useful for testing purposes, where one can quickly read and analyze only part of the [[trajectory file]]. Note that you still need to adjust <code>[[tau]]</code> so that the time step remains correct.
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=== Summary ===
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{| class="wikitable"
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|+ Summary for <code>points</code> keyword
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! style="text-align:left;"| Required/optional
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! style="text-align:left;"| Type
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! style="text-align:left;"| Accepted values
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! style="text-align:left;"| Default
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! style="text-align:left;"| See also
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|-
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| Required
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| Integer
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| Any positive integer
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| n/a
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| [[Input file]], [[trajectory file]]
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|}
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=== Example ===
  
 
  points = 20000
 
  points = 20000
 
<code>points</code> needs to be consistent with <code>[[tau]]</code>, in such a way that the time step is given by <code>tau</code>/<code>points</code>. Note that <code>points</code> can be smaller or equal to the total number of snapshots in the [[trajectory file]]. If it is smaller, the first <code>points</code> snapshots will be read in, and the rest will be ignored. This is useful for testing purposes, where one can quickly read and analyze only part of the [[trajectory file]]. Note that you still need to adjust <code>[[tau]]</code> so that the time step remains correct.
 

Latest revision as of 13:58, 20 July 2017

The points keyword is a required keyword in the input file. It takes 1 argument, the number of MD snapshots to be read from the trajectory file.

points needs to be consistent with tau, in such a way that the time step is given by tau/points. Note that points can be smaller or equal to the total number of snapshots in the trajectory file. If it is smaller, the first points snapshots will be read in, and the rest will be ignored. This is useful for testing purposes, where one can quickly read and analyze only part of the trajectory file. Note that you still need to adjust tau so that the time step remains correct.

Summary

Summary for points keyword
Required/optional Type Accepted values Default See also
Required Integer Any positive integer n/a Input file, trajectory file

Example

points = 20000