2 # mdrun configuration file
10 ## integration algorithm ##
15 ## simulation volume ##
20 ## temperature / pressure ##
25 ## ensemble control ##
43 ## initial simulation run ##
51 # stage <action> <attr>
55 # ins_atoms <#insertions> <#atoms> <element> \
56 # <#atom-attrib> <position>
60 # anneal <#annealing-steps> <delta_t>
62 stage ins_atoms 10 1 14 v h rand 0 0 0 11 11 11
63 stage ins_atoms 1 1 6 v h rand 0 0 0 5.429 5.429 5.429
67 ## report / log / visualization / save files ##