diff --git a/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt b/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt index 6308b40..85a33e8 100644 --- a/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt +++ b/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt @@ -19,7 +19,16 @@ include system.in.settings # ------------------------------- Run Section ------------------------------- -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, +# Explanation. +# Unless you use packmol (or some other geometry generation program), +# the initial geometry created by moltemplate using a lattice is +# extremely unrealistic for a liquid, and likely to put the system +# a kinetic trap (local minimum). So this example uses high temperatures +# to completely obliterate any memory of that initial lattice shape. +# Then it uses a combination of high pressures and cooling to bring +# the system back down to a temperature and density of a liquid at 1atm, 300K. + +# I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: diff --git a/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt b/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt index bcba374..8520326 100644 --- a/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt +++ b/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt @@ -20,7 +20,16 @@ include system.in.charges # ------------------------------- Run Section ------------------------------- -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, +# Explanation. +# Unless you use packmol (or some other geometry generation program), +# the initial geometry created by moltemplate using a lattice is +# extremely unrealistic for a liquid, and likely to put the system +# a kinetic trap (local minimum). So this example uses high temperatures +# to completely obliterate any memory of that initial lattice shape. +# Then it uses a combination of high pressures and cooling to bring +# the system back down to a temperature and density of a liquid at 1atm, 300K. + +# I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt index e0d351f..d8529f1 100644 --- a/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt @@ -20,7 +20,16 @@ include system.in.charges # ------------------------------- Run Section ------------------------------- -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, +# Explanation. +# Unless you use packmol (or some other geometry generation program), +# the initial geometry created by moltemplate using a lattice is +# extremely unrealistic for a liquid, and likely to put the system +# a kinetic trap (local minimum). So this example uses high temperatures +# to completely obliterate any memory of that initial lattice shape. +# Then it uses a combination of high pressures and cooling to bring +# the system back down to a temperature and density of a liquid at 1atm, 300K. + +# I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: @@ -49,7 +58,7 @@ dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) -# Give each atom a random initial velocity consistent with a system at 300K. +# Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run a short simulation using a Langevin thermostat.