Masses - Revision history

Miguel Caro at 13:10, 21 February 2023

2023-02-21T13:10:12Z

Miguel Caro at 16:44, 23 July 2021

2021-07-23T16:44:56Z

Miguel Caro: Created page with "`masses` sets the masses for all the `n_species` atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a..."

2021-07-23T16:44:25Z

Created page with "<code>masses</code> sets the masses for all the <code>n_species</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a..."

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<code>[[masses]]</code> sets the masses for all the <code>[[n_species]]</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a <sup>12</sup>C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the energies are specified must match the order in which the <code>[[species]]</code> are specified.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>masses</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
| Real array with dimension <code>[[n_species]]</code>
| Any real array with dimension <code>[[n_species]]</code>
| 0. for all species
| <code>[[species]]</code>, <code>[[n_species]]</code>
|}

=== Example ===

[[n_species]] = 3
[[species]] = H C O
[[masses]] = 1.01 12.01 16.00

← Older revision		Revision as of 13:10, 21 February 2023
Line 1:		Line 1:
	<code>[[masses]]</code> sets the masses for all the <code>[[n_species]]</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a <sup>12</sup>C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the masses are specified must match the order in which the <code>[[species]]</code> are specified.		<code>[[masses]]</code> sets the masses for all the <code>[[n_species]]</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a <sup>12</sup>C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the masses are specified must match the order in which the <code>[[species]]</code> are specified.
		+
		+	If you don't provide a <code>[[masses]]</code> definition, '''TurboGAP''' will try to read them from a database of atomic masses, which contains masses for all chemical elements up to 96 electrons. In that case note that your <code>[[species]]</code> must follow case sensitivity for elements to be recognized in the database (e.g., for sodium use "Na", not "na" or "NA"). In either case, you can overwritten these values by providing the masses as an atoms array in your XYZ file.

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

← Older revision		Revision as of 16:44, 23 July 2021
Line 1:		Line 1:
−	<code>[[masses]]</code> sets the masses for all the <code>[[n_species]]</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a <sup>12</sup>C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the ~~energies~~ are specified must match the order in which the <code>[[species]]</code> are specified.	+	<code>[[masses]]</code> sets the masses for all the <code>[[n_species]]</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a <sup>12</sup>C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the masses are specified must match the order in which the <code>[[species]]</code> are specified.

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

Masses - Revision history

Miguel Caro at 13:10, 21 February 2023

Miguel Caro at 16:44, 23 July 2021

Miguel Caro: Created page with "masses sets the masses for all the n_species atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a..."

Miguel Caro: Created page with "`masses` sets the masses for all the `n_species` atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a..."