Miguel Caro: Created page with "`write_xyz` determines how often (every how many time steps) trajectory information is written to file `trajectory_out.xyz` during molecular dynami..."

2021-08-09T06:40:45Z

Created page with "<code>write_xyz</code> determines how often (every how many time steps) trajectory information is written to file <code>trajectory_out.xyz</code> during molecular dynami..."

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<code>write_xyz</code> determines how often (every how many time steps) trajectory information is written to file <code>[[trajectory_out.xyz]]</code> during [[molecular dynamics]]. Note that for large systems and/or long MD times saving trajectory information at every time step may lead to exceedingly large files with sizes in the region of several gigabytes and beyond; be mindful not to exceed your computer's storage capacity.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>write_xyz</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
| Integer
| Any positive integer, plus zero
| 0 (write only trajectory information at the beginning and end of the run; equivalent to setting it equal to <code>[[md_nsteps]]</code>)
| [[writeouts]], <code>[[write_thermo]]</code>
|}

=== Example ===

[[write_thermo]] = 10 # writes out thermodynamic information every 10 time steps
[[write_xyz]] = 100 # writes out trajectory information every 100 time steps

Write xyz - Revision history

Miguel Caro: Created page with "write_xyz determines how often (every how many time steps) trajectory information is written to file trajectory_out.xyz during molecular dynami..."

Miguel Caro: Created page with "`write_xyz` determines how often (every how many time steps) trajectory information is written to file `trajectory_out.xyz` during molecular dynami..."