diff --git a/doc/fix_spring.html b/doc/fix_spring.html index c734d65ce2..ebfcf6fddc 100644 --- a/doc/fix_spring.html +++ b/doc/fix_spring.html @@ -94,8 +94,15 @@ last example holds the ion a distance 5 away from the pore axis
Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart -files. None of the fix_modify options -are relevant to this fix. +files. +
+The fix_modify energy option is supported by this +fix to add the energy stored in the spring to the system's potential +energy as part of thermodynamic output. +
+This fix computes a scalar energy which can be accessed by various +output commands. This energy is spring +energy = 0.5 * K * r^2.
This fix computes a 3-vector of forces, which can be accessed by various output commands. This is the total @@ -104,8 +111,15 @@ force on the group of atoms by the spring. In the case of the negative of the force on the 2nd group (group-ID2).
No parameter of this fix can be used with the start/stop keywords of -the run command. This fix is not invoked during energy -minimization. +the run command. +
+The forces due to this fix are imposed during an energy minimization, +invoked by the minimize command. +
+IMPORTANT NOTE: If you want the spring energy to be included in the +total potential energy of the system (the quantity being minimized), +you MUST enable the fix_modify energy option for +this fix.
Restrictions: none
diff --git a/doc/fix_spring.txt b/doc/fix_spring.txt index f51338b0ec..7820298825 100644 --- a/doc/fix_spring.txt +++ b/doc/fix_spring.txt @@ -87,8 +87,15 @@ last example holds the ion a distance 5 away from the pore axis [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart -files"_restart.html. None of the "fix_modify"_fix_modify.html options -are relevant to this fix. +files"_restart.html. + +The "fix_modify"_fix_modify.html {energy} option is supported by this +fix to add the energy stored in the spring to the system's potential +energy as part of "thermodynamic output"_thermo_style.html. + +This fix computes a scalar energy which can be accessed by various +"output commands"_Section_howto.html#4_15. This energy is spring +energy = 0.5 * K * r^2. This fix computes a 3-vector of forces, which can be accessed by various "output commands"_Section_howto.html#4_15. This is the total @@ -97,8 +104,15 @@ force on the group of atoms by the spring. In the case of the negative of the force on the 2nd group (group-ID2). No parameter of this fix can be used with the {start/stop} keywords of -the "run"_run.html command. This fix is not invoked during "energy -minimization"_minimize.html. +the "run"_run.html command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the "minimize"_minimize.html command. + +IMPORTANT NOTE: If you want the spring energy to be included in the +total potential energy of the system (the quantity being minimized), +you MUST enable the "fix_modify"_fix_modify.html {energy} option for +this fix. [Restrictions:] none @@ -107,5 +121,4 @@ minimization"_minimize.html. "fix drag"_fix_drag.html, "fix spring/self"_fix_spring_self.html, "fix spring/rg"_fix_spring_rg.html, "fix smd"_fix_smd.html - [Default:] none