A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
 
 
 

14 lines
395 B

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