#--------------Initialization------------ dimension 3 boundary p p p units real atom_style full angle_style harmonic bond_style harmonic pair_style hybrid/overlay lj/cut/tip4p/long 1 2 1 1 0.15 10.0 lj/cut 10.0 #--------------Atom Definition----------- read_data Data-Water-Graphene.txt #--------------Settings------------------- # 1: Oxygen # 2: Hydrogen # 3: Carbon (Graphene) # 5: HP Piston # 4: LP Piston pair_coeff 1 1 lj/cut/tip4p/long 0.155 3.1536 pair_coeff 2 2 lj/cut/tip4p/long 0. 0. pair_coeff 1 2 lj/cut/tip4p/long 0. 0. pair_coeff 1 3 lj/cut 0.07495 3.18 pair_coeff 1 4 lj/cut 0.07495 3.18 3.18 pair_coeff 1 5 lj/cut 0.07495 3.18 3.18 pair_coeff 2 3 lj/cut 0. 0. pair_coeff 2 4 lj/cut 0.09341 3.12 3.12 pair_coeff 2 5 lj/cut 0.09341 3.12 3.12 pair_coeff 3 3 lj/cut 0. 0. pair_coeff 3 4 lj/cut 0.1 3.12 3.12 pair_coeff 3 5 lj/cut 0.1 3.12 3.12 pair_coeff 4 4 lj/cut 0. 0. pair_coeff 4 5 lj/cut 0.1 3.12 3.12 pair_coeff 5 5 lj/cut 0. 0. pair_modify table 0 bond_coeff 1 0.0 0.9572 angle_coeff 1 0.0 104.52 kspace_style pppm/tip4p 1.0e-4 group water type 1 2 group oxygen type 1 group hydrogen type 2 group graphwall type 3 group lppiston type 4 group hppiston type 5 velocity water create 298.15 34239 #--------------Simulation Parameters------ neighbor 2.0 bin neigh_modify delay 0 every 1 check yes timestep 0.3 variable Nrun equal 1000 variable Nf equal ${Nrun}/10 variable Ne equal 10 variable Nr equal ${Nf}/${Ne} variable Ndump equal ${Nrun}/2 variable Nr_rdf equal 0.5*${Nrun}/${Ne} variable watMoleMass equal 18.0153 # /(g/mol) variable nAvog equal 6.0221415e23 # Avogadro's number variable watMoleculeMass equal (${watMoleMass}/${nAvog}) # /(g/molecule) variable A3_in_cm3 equal 1e-24 # Angstrom^3 in cm^3 variable nAtoms equal atoms variable nMolecules equal v_nAtoms/3 variable Text equal 298.0 variable Pext equal 1.0 variable highpress equal 119.4177 #bar, 121 atm variable lowpress equal 0.9869 #bar, 1 atm timestep 0.3 fix shakewater water shake 1.0e-4 200 0 b 1 a 1 # Static membrane velocity graphwall set 0.0 0.0 0.0 units box fix fixwallfixset graphwall setforce 0.0 0.0 0.0 fix fixwallfixave graphwall aveforce 0.0 0.0 0.0 # Moving wall HP variable highforce equal ${highpress}*3.80925e-5 fix fixwallhpave hppiston aveforce 0.0 0.0 v_highforce # Moving wall LP variable lowforce equal ${lowpress}*-3.80925e-5 fix fixwalllpave lppiston aveforce 0.0 0.0 v_lowforce compute T all temp fix TempAve all ave/time ${Ne} ${Nr} ${Nf} c_T compute P all pressure T compute propperatomhp hppiston property/atom z compute minzhp hppiston reduce min c_propperatomhp compute propperatomlp lppiston property/atom z compute maxzlp lppiston reduce max c_propperatomlp #--------------Output Options------------- dump dump all custom 200 Dump-WaGraph id type x y z vx vy vz thermo 100 thermo_style custom step temp f_TempAve press thermo_modify flush yes #--------------Run------------------------ #minimize run 10000