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