molcrafts-molpack 0.1.0

Faithful Rust port of Packmol molecular packing (split off from molrs)
Documentation 
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#
# Thyroid hormone in an interface of water and chloroform
#


tolerance 2.0
filetype xyz
output interface.xyz

structure water.xyz
  number 1019
  inside box -20. 0. 0. 0. 39. 39.
end structure

structure chlor.xyz
  number 199
  inside box 0. 0. 0. 21. 39. 39.
end structure

structure t3.xyz
  centerofmass
  fixed 0. 20. 20. 1.57 1.57 1.57
end structure