From d33f6f99a360227e1659cc298264b16f6f3e54e5 Mon Sep 17 00:00:00 2001
From: sjplimp
Alternate means of relaxing a system are to run dynamics with a small +or limited timestep. Or dynamics can be run +using fix viscous to impose a damping force that +slowly drains all kinetic energy from the system. The pair_style +soft potential can be used to un-overlap atoms while +running dynamics. +
Following the minimization a statistical summary is printed that includes the energy change and convergence criteria information.
@@ -101,6 +108,13 @@ external pressure that would be included in the minimization (i.e. allow the box dimensions to change), but this has not yet been implemented. +Pair potentials that produce torque on a particle (e.g. granular +potentials or the GayBerne +potential for ellipsoidal particles) are not +relaxed by a minimization. More specifically, radial relaxations are +induced, but no rotations are induced by a minimization, so such a +system will not fully relax. +
Related commands:
min_modify, min_style, diff --git a/doc/minimize.txt b/doc/minimize.txt index 30a7609a58..7e853731f9 100644 --- a/doc/minimize.txt +++ b/doc/minimize.txt @@ -31,6 +31,13 @@ fashion that should allow for systems with highly overlapped atoms (large energies and forces) to still be minimized by pushing the atoms off of each other. +Alternate means of relaxing a system are to run dynamics with a small +or "limited timestep"_fix_nve_limit.html. Or dynamics can be run +using "fix viscous"_fix_viscous.html to impose a damping force that +slowly drains all kinetic energy from the system. The "pair_style +soft"_pair_soft.html potential can be used to un-overlap atoms while +running dynamics. + Following the minimization a statistical summary is printed that includes the energy change and convergence criteria information. @@ -98,6 +105,13 @@ external pressure that would be included in the minimization (i.e. allow the box dimensions to change), but this has not yet been implemented. +Pair potentials that produce torque on a particle (e.g. "granular +potentials"_pair_gran.html or the "GayBerne +potential"_pair_gayberne.html for ellipsoidal particles) are not +relaxed by a minimization. More specifically, radial relaxations are +induced, but no rotations are induced by a minimization, so such a +system will not fully relax. + [Related commands:] "min_modify"_min_modify.html, "min_style"_min_style.html,