Loading doc/src/fix_controller.txt +0 −1 Original line number Diff line number Diff line Loading @@ -31,7 +31,6 @@ cvar = name of control variable :l [Examples:] fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre Loading doc/src/improper_fourier.txt +8 −8 Original line number Diff line number Diff line Loading @@ -16,7 +16,7 @@ improper_style fourier :pre [Examples:] improper_style fourier improper_coeff 1 100.0 180.0 :pre improper_coeff 1 100.0 0.0 1.0 0.5 1 :pre [Description:] Loading @@ -24,12 +24,12 @@ The {fourier} improper style uses the following potential: :c,image(Eqs/improper_fourier.jpg) where K is the force constant and omega is the angle between the IL axis and the IJK plane: where K is the force constant, C0, C1, C2 are dimensionless coefficients, and omega is the angle between the IL axis and the IJK plane: :c,image(JPG/umbrella.jpg) If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. If all parameter (see below) is not zero, the all the three possible angles will taken in account. The following coefficients must be defined for each improper type via the "improper_coeff"_improper_coeff.html command as in the example Loading @@ -38,10 +38,10 @@ above, or in the data file or restart files read by the commands: K (energy) C0 (real) C1 (real) C2 (real) all (integer >= 0) :ul C0 (unitless) C1 (unitless) C2 (unitless) all (0 or 1, optional) :ul :line Loading examples/USER/drude/toluene/data.toluene +4 −4 Original line number Diff line number Diff line Loading @@ -79,10 +79,10 @@ Dihedral Coeffs Improper Coeffs 1 0.0000 2.1999 0.0000 0.0000 # CAO-CAO-CAT-CTT 2 0.0000 2.1999 0.0000 0.0000 # CAT-CAM-CAO-HAT 3 0.0000 2.1999 0.0000 0.0000 # CAO-CAP-CAM-HAT 4 0.0000 2.1999 0.0000 0.0000 # CAM-CAM-CAP-HAT 1 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAO-CAT-CTT 2 2.1999 0.0000 0.0000 -1.0000 0 # CAT-CAM-CAO-HAT 3 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAP-CAM-HAT 4 2.1999 0.0000 0.0000 -1.0000 0 # CAM-CAM-CAP-HAT Atoms examples/USER/drude/toluene/in.toluene.lang +2 −2 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style opls improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 Loading Loading @@ -109,7 +109,7 @@ fix fNPH all nve compute cTEMP all temp/drude thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 Loading examples/USER/drude/toluene/in.toluene.nh +2 −2 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style opls improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 Loading Loading @@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse fix fMOMENTUM all momentum 100 linear 1 1 1 thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 Loading Loading
doc/src/fix_controller.txt +0 −1 Original line number Diff line number Diff line Loading @@ -31,7 +31,6 @@ cvar = name of control variable :l [Examples:] fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre Loading
doc/src/improper_fourier.txt +8 −8 Original line number Diff line number Diff line Loading @@ -16,7 +16,7 @@ improper_style fourier :pre [Examples:] improper_style fourier improper_coeff 1 100.0 180.0 :pre improper_coeff 1 100.0 0.0 1.0 0.5 1 :pre [Description:] Loading @@ -24,12 +24,12 @@ The {fourier} improper style uses the following potential: :c,image(Eqs/improper_fourier.jpg) where K is the force constant and omega is the angle between the IL axis and the IJK plane: where K is the force constant, C0, C1, C2 are dimensionless coefficients, and omega is the angle between the IL axis and the IJK plane: :c,image(JPG/umbrella.jpg) If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. If all parameter (see below) is not zero, the all the three possible angles will taken in account. The following coefficients must be defined for each improper type via the "improper_coeff"_improper_coeff.html command as in the example Loading @@ -38,10 +38,10 @@ above, or in the data file or restart files read by the commands: K (energy) C0 (real) C1 (real) C2 (real) all (integer >= 0) :ul C0 (unitless) C1 (unitless) C2 (unitless) all (0 or 1, optional) :ul :line Loading
examples/USER/drude/toluene/data.toluene +4 −4 Original line number Diff line number Diff line Loading @@ -79,10 +79,10 @@ Dihedral Coeffs Improper Coeffs 1 0.0000 2.1999 0.0000 0.0000 # CAO-CAO-CAT-CTT 2 0.0000 2.1999 0.0000 0.0000 # CAT-CAM-CAO-HAT 3 0.0000 2.1999 0.0000 0.0000 # CAO-CAP-CAM-HAT 4 0.0000 2.1999 0.0000 0.0000 # CAM-CAM-CAP-HAT 1 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAO-CAT-CTT 2 2.1999 0.0000 0.0000 -1.0000 0 # CAT-CAM-CAO-HAT 3 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAP-CAM-HAT 4 2.1999 0.0000 0.0000 -1.0000 0 # CAM-CAM-CAP-HAT Atoms
examples/USER/drude/toluene/in.toluene.lang +2 −2 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style opls improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 Loading Loading @@ -109,7 +109,7 @@ fix fNPH all nve compute cTEMP all temp/drude thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 Loading
examples/USER/drude/toluene/in.toluene.nh +2 −2 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style opls improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 Loading Loading @@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse fix fMOMENTUM all momentum 100 linear 1 1 1 thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 Loading
