2 # mdrun configuration file
11 ## integration algorithm ##
16 ## simulation volume ##
18 volume 48.861 48.861 48.861
21 ## temperature / pressure ##
38 ## initial simulation run ##
43 ## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ##
45 sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1
49 stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5
50 stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5
52 #stage anneal 723 -1.0
54 ## report / log / visualization / save files ##