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

2 years ago
tolerance 2.5
filetype pdb
output system_init.pdb
structure ../water/water_gaff.pdb
number 100
inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665
resnumbers 3
end structure
structure ../urea/URA_gaff.pdb
number 13
inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665
resnumbers 3
end structure