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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -9,7 +9,7 @@ units real
99atom_style full
1010bond_style harmonic
1111angle_style harmonic
12- pair_style lj/cut/tip4p/long O H O− H H−O− H 0.1546 12.0
13- kspace_style pppm/tip4p 1.0e− 5
12+ pair_style lj/cut/tip4p/long O H O- H H-O- H 0.1546 12.0
13+ kspace_style pppm/tip4p 1.0e- 5
1414kspace_modify slab 3.0
1515
Original file line number Diff line number Diff line change @@ -9,8 +9,8 @@ units real
99atom_style full
1010bond_style harmonic
1111angle_style harmonic
12- pair_style lj/cut/tip4p/long O H O− H H−O− H 0.1546 12.0
13- kspace_style pppm/tip4p 1.0e− 5
12+ pair_style lj/cut/tip4p/long O H O- H H-O- H 0.1546 12.0
13+ kspace_style pppm/tip4p 1.0e- 5
1414kspace_modify slab 3.0
1515
1616read_data equilibrate.data
Original file line number Diff line number Diff line change @@ -8,8 +8,7 @@ units metal
88boundary p p p
99atom_style full
1010
11- pair_style hybrid/overlay vashishta lj/cut/tip4p/long OW HW OW-HW HW-OW-HW 0.1546 10
11+ pair_style lj/cut/tip4p/long OW HW OW-HW HW-OW-HW 0.1546 10
1212kspace_style pppm/tip4p 1.0e-5
1313bond_style harmonic
1414angle_style harmonic
15-
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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