inputformat 'Towhee' ensemble 'uvt' temperature 256.0d0 nmolty 1 nmolectyp 200 chempot #10422.0d0 14359.426d0 numboxes 1 stepstyle 'moves' nstep 100 printfreq 10 blocksize 20 moviefreq 100000 backupfreq 1000 runoutput 'full' pdb_output_freq 100000 louthist T hist_label 1 hist_suffix 'd' hist_nequil 10 histcalcfreq 5 histdumpfreq 10 pressurefreq 20 trmaxdispfreq 1000 volmaxdispfreq 1000 potentialstyle 'internal' ffnumber 1 ff_filename /towheebase/ForceFields/towhee_ff_Amber96 classical_potential 'Lennard-Jones' classical_mixrule 'Lorentz-Berthelot' lshift .false. ltailc .true. rmin 1.0d0 rcut 10.0d0 rcutin 10.0d0 electrostatic_form 'coulomb' coulombstyle 'ewald_fixed_kmax' kalp 5.6d0 kmax 5 dielect 1.0d0 linit T initboxtype 'dimensions' initstyle 'full cbmc' initlattice 'simple cubic' initmol 1 inix iniy iniz 5 5 5 hmatrix 22.0d0 0.0d0 0.0d0 0.0d0 22.0d0 0.0d0 0.0d0 0.0d0 22.0d0 pmuvtcbswap 0.25d0 pmuvtcbmt 1.0d0 pm1boxcbswap 0.0d0 pm1cbswmt 1.0d0 pmavb1 0.0d0 pmavb1in 0.5d0 pmavb1mt 1.0d0 pmavb1ct 1.0d0 avb1rad 5.0d0 pmavb2 0.0d0 pmavb2in 0.5 pmavb2mt 1.0d0 pmavb2ct 1.0d0 avb2rad 5.0d0 pmavb3 0.0d0 pmavb3mt 1.0d0 pmavb3ct 1.0d0 avb3rad 5.0d0 pmcb 0.50d0 pmcbmt 1.0d0 pmall 0.0d0 pmback 0.0d0 pmbkmt 1.0d0 pmpivot 0.0d0 pmpivmt 1.0d0 pmconrot 0.0d0 pmcrmt 1.0d0 pmcrback 0.0d0 pmcrbmt 1.0d0 pmplane 0.0d0 pmplanebox 1.0d0 planewidth 3.0d0 pmrow 0.0d0 pmrowbox 1.0d0 rowwidth 3.0d0 pmtraat 0.0d0 pmtamt 1.0d0 rmtraa 0.5d0 tatraa 0.5d0 pmtracm 0.75d0 pmtcmt 1.0d0 rmtrac 0.5d0 tatrac 0.5d0 pmrotate 1.0d0 pmromt 1.0d0 rmrot 0.05d0 tarot 0.5d0 cbmc_formulation 'Martin and Siepmann 1999 + Martin and Thompson 2004' cbmc_setting_style 'default ideal' #amber96 ethane input_style 'basic connectivity map' nunit 8 nmaxcbmc 8 lpdbnames F forcefield 'Amber96' charge_assignment 'manual' unit ntype qqatom 1 'CT' -0.1926d0 vibration 4 2 3 4 5 improper 0 unit ntype qqatom 2 'CT' -0.1926d0 vibration 4 1 6 7 8 improper 0 unit ntype qqatom 3 'HC' 0.0642d0 vibration 1 1 improper 0 unit ntype qqatom 4 'HC' 0.0642d0 vibration 1 1 improper 0 unit ntype qqatom 5 'HC' 0.0642d0 vibration 1 1 improper 0 unit ntype qqatom 6 'HC' 0.0642d0 vibration 1 2 improper 0 unit ntype qqatom 7 'HC' 0.0642d0 vibration 1 2 improper 0 unit ntype qqatom 8 'HC' 0.0642d0 vibration 1 2 improper 0