2 # mdrun configuration file
10 ## integration algorithm ##
15 ## simulation volume ##
20 ## temperature / pressure ##
37 ## initial simulation run ##
42 ## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ##
44 sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1
48 stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5
49 stage ins_atoms 1 1 6 1 vh123 rand 0 0 0 5.429 5.429 5.429
51 #stage anneal 723 -1.0
53 ## report / log / visualization / save files ##