Write xyz

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write_xyz determines how often (every how many time steps) trajectory information is written to file trajectory_out.xyz 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 for write_xyz keyword
Required/optional Type Accepted values Default 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 md_nsteps) writeouts, write_thermo


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