Loading doc/src/fix_restrain.rst +3 −3 Original line number Original line Diff line number Diff line Loading @@ -23,12 +23,12 @@ 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 *lbond* 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) r0stop = equilibrium bond distance at end of run (distance units). If not r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it's assumed to be equal to r0start specified it is assumed to be equal to r0start *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom Kstart,Kstop = restraint coefficients at start/end of run (energy units) Kstart,Kstop = restraint coefficients at start/end of run (energy units) Loading Loading
doc/src/fix_restrain.rst +3 −3 Original line number Original line Diff line number Diff line Loading @@ -23,12 +23,12 @@ 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 *lbond* 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) r0stop = equilibrium bond distance at end of run (distance units). If not r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it's assumed to be equal to r0start specified it is assumed to be equal to r0start *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom Kstart,Kstop = restraint coefficients at start/end of run (energy units) Kstart,Kstop = restraint coefficients at start/end of run (energy units) Loading
