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lines changed Original file line number Diff line number Diff line change 99dimension 3
1010atom_style atomic
1111boundary p p p
12- # 2) System definition
1312
14- # 2) System definition
13+ # 2) System definition
1514region simbox block -20 20 -20 20 -20 20
1615create_box 2 simbox
1716create_atoms 1 random 1500 34134 simbox overlap 0.3
Original file line number Diff line number Diff line change @@ -8,7 +8,7 @@ units real
88atom_style full
99bond_style harmonic
1010angle_style harmonic
11- pair_style lj/cut/tip4p/long O H O− H H−O− H 0.1546 12.0
12- kspace_style pppm/tip4p 1.0e− 5
11+ pair_style lj/cut/tip4p/long O H O- H H-O- H 0.1546 12.0
12+ kspace_style pppm/tip4p 1.0e- 5
1313kspace_modify slab 3.0
1414
Original file line number Diff line number Diff line change @@ -8,8 +8,8 @@ units real
88atom_style full
99bond_style harmonic
1010angle_style harmonic
11- pair_style lj/cut/tip4p/long O H O− H H−O− H 0.1546 12.0
12- kspace_style pppm/tip4p 1.0e− 5
11+ pair_style lj/cut/tip4p/long O H O- H H-O- H 0.1546 12.0
12+ kspace_style pppm/tip4p 1.0e- 5
1313kspace_modify slab 3.0
1414
1515read_data equilibrate.data
Original file line number Diff line number Diff line change @@ -7,7 +7,7 @@ units real
77atom_style full
88
99read_data deform-mod.data
10- displace_atoms all move − 12 0 0 # optional
10+ displace_atoms all move - 12 0 0 # optional
1111
1212pair_style reaxff NULL safezone 3.0 mincap 150
1313pair_coeff * * reaxCHOFe.inc Si O H
Load Diff Large diffs are not rendered by default.
Original file line number Diff line number Diff line change @@ -7,7 +7,7 @@ units real
77atom_style full
88
99read_data deform-mod.data
10- displace_atoms all move − 12 0 0 # optional
10+ displace_atoms all move - 12 0 0 # optional
1111
1212pair_style reaxff NULL safezone 3.0 mincap 150
1313pair_coeff * * reaxCHOFe.inc Si O H
Original file line number Diff line number Diff line change @@ -26,7 +26,7 @@ Bond Type Labels
2626
2727Angle Type Labels
2828
29- 1 HW−OW− HW
29+ 1 HW-OW- HW
3030
3131Masses
3232
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