A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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19 lines
572 B

tolerance 2.5
filetype pdb
output system_init.pdb
structure ../air/air_gaff.pdb
number 100
inside cube -10.613990804113833 -10.613990804113833 -10.613990804113833 21.227981608227665
resnumbers 3
end structure
structure ../urea/URA_gaff.pdb
number 9
inside cube -10.613990804113833 -10.613990804113833 -10.613990804113833 21.227981608227665
resnumbers 3
end structure
structure ../amoniak/AMK_gaff.pdb
number 15
inside cube -10.613990804113833 -10.613990804113833 -10.613990804113833 21.227981608227665
resnumbers 3
end structure