Loading doc/src/fix_restrain.rst +4 −4 Original line number Original line Diff line number Diff line Loading @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix <fix>` command * ID, group-ID are documented in :doc:`fix <fix>` command * restrain = style name of this fix command * restrain = style name of this fix command * one or more keyword/arg pairs may be appended * one or more keyword/arg pairs may be appended * keyword = *bond* or *angle* or *dihedral* * keyword = *bond* or *lbound* or *angle* or *dihedral* .. parsed-literal:: .. parsed-literal:: Loading @@ -23,7 +23,7 @@ Syntax r0start = equilibrium bond distance at start of run (distance units) r0start = equilibrium bond distance at start of run (distance units) r0stop = equilibrium bond distance at end of run (optional) (distance units). If not r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it is assumed to be equal to r0start specified it is assumed to be equal to r0start *lbond* args = atom1 atom2 Kstart Kstop r0start (r0stop) *lbound* args = atom1 atom2 Kstart Kstop r0start (r0stop) atom1,atom2 = IDs of 2 atoms in bond atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) r0start = equilibrium bond distance at start of run (distance units) Loading @@ -46,7 +46,7 @@ Examples .. code-block:: LAMMPS .. code-block:: LAMMPS fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 fix holdem all restrain lbond 45 48 2000.0 2000.0 2.75 fix holdem all restrain lbound 45 48 2000.0 2000.0 2.75 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0 fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 Loading Loading @@ -150,7 +150,7 @@ is included in :math:`K`. ---------- ---------- The *lbond* keyword applies a lower bound bond restraint to the specified atoms The *lbound* keyword applies a lower bound bond restraint to the specified atoms using the same functional form used by the :doc:`bond_style harmonic <bond_harmonic>` command if the distance between using the same functional form used by the :doc:`bond_style harmonic <bond_harmonic>` command if the distance between the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with the restraint is the restraint is Loading Loading
doc/src/fix_restrain.rst +4 −4 Original line number Original line Diff line number Diff line Loading @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix <fix>` command * ID, group-ID are documented in :doc:`fix <fix>` command * restrain = style name of this fix command * restrain = style name of this fix command * one or more keyword/arg pairs may be appended * one or more keyword/arg pairs may be appended * keyword = *bond* or *angle* or *dihedral* * keyword = *bond* or *lbound* or *angle* or *dihedral* .. parsed-literal:: .. parsed-literal:: Loading @@ -23,7 +23,7 @@ Syntax r0start = equilibrium bond distance at start of run (distance units) r0start = equilibrium bond distance at start of run (distance units) r0stop = equilibrium bond distance at end of run (optional) (distance units). If not r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it is assumed to be equal to r0start specified it is assumed to be equal to r0start *lbond* args = atom1 atom2 Kstart Kstop r0start (r0stop) *lbound* args = atom1 atom2 Kstart Kstop r0start (r0stop) atom1,atom2 = IDs of 2 atoms in bond atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) r0start = equilibrium bond distance at start of run (distance units) Loading @@ -46,7 +46,7 @@ Examples .. code-block:: LAMMPS .. code-block:: LAMMPS fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 fix holdem all restrain lbond 45 48 2000.0 2000.0 2.75 fix holdem all restrain lbound 45 48 2000.0 2000.0 2.75 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0 fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 Loading Loading @@ -150,7 +150,7 @@ is included in :math:`K`. ---------- ---------- The *lbond* keyword applies a lower bound bond restraint to the specified atoms The *lbound* keyword applies a lower bound bond restraint to the specified atoms using the same functional form used by the :doc:`bond_style harmonic <bond_harmonic>` command if the distance between using the same functional form used by the :doc:`bond_style harmonic <bond_harmonic>` command if the distance between the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with the restraint is the restraint is Loading
