Miguel Caro at 18:19, 24 June 2021

2021-06-24T18:19:26Z

Miguel Caro: Created page with "The `estimate_velocities` keyword is an '''optional''' keyword in the `input` file. It takes 1 logical argument, `.true.` or `.false...."`


2021-06-24T07:28:18Z
Created page with "The <code>estimate_velocities</code> keyword is an '''optional''' keyword in the <code>input</code> file. It takes 1 logical argument, <code>.true.</code> or <code>.false...."
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The <code>estimate_velocities</code> keyword is an '''optional''' keyword in the <code>[[input]]</code> file. It takes 1 logical argument, <code>.true.</code> or <code>.false.</code>. It is used to enable a quadratic interpolation of the velocities from the positions, useful when the velocities in the trajectory file are not reliable (e.g., positions and velocities are not synchronous). See the discussion in [[Tutorial 1: standard molar entropy of liquid water#Velocity estimation vs. velocities from trajectory|tutorial 1]] for more details.



=== 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

|-

| Optional

| Logical

| .false.|.true.

| .false.

| [[Input file]]

|}



=== Example ===



 estimate_velocities = .false.

Estimate velocities - Revision history

Miguel Caro at 18:19, 24 June 2021

Miguel Caro: Created page with "The estimate_velocities keyword is an '''optional''' keyword in the input file. It takes 1 logical argument, .true. or .false...."

Miguel Caro: Created page with "The `estimate_velocities` keyword is an '''optional''' keyword in the `input` file. It takes 1 logical argument, `.true.` or `.false...."`