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3333 # production stage
3434 ensemble nvt_ber 300 300 100
3535 fix 0 # fix atoms in group 0 (default grouping method 0)
36- move 1 0.001 0 0 # move atoms in group 1 (default grouping method 0)
36+ move 1 0.001 0 0 # move atoms in group 1, with a speed of 0.001 Ångstrom/fs in the x direction (default grouping method 0)
3737 run 1000000
3838
3939Using a specific grouping method::
4040
4141 ensemble nvt_ber 300 300 100
4242 fix 1 0 # fix group 0 in grouping method 1
43- move 1 1 0.001 0 0 # move group 1 in grouping method 1
43+ move 1 1 0.001 0 0 # move group 1 in grouping method 1, with a speed of 0.001 Ångstrom/fs in the x direction
4444 run 1000000
4545
4646Caveats
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