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changed bookkeeping of forces

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This commit is contained in:
Steve Plimpton
2022-03-10 16:41:58 -07:00
parent 0658844e04
commit 90b33a1a3a
15 changed files with 116 additions and 226 deletions
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9
examples/amoeba/in.ubiquitin
View File

@ -38,15 +38,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_box.amoeba
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_box.hippo
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_dimer.amoeba
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_dimer.hippo
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_hexamer.amoeba
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0

9
examples/amoeba/in.water_hexamer.hippo
View File

@ -33,15 +33,6 @@ compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
# DEBUG: setup force components this way so can dump them
fix fhal all store/state 0 fx fy fz
fix frepulse all store/state 0 fx fy fz
fix fdisp all store/state 0 fx fy fz
fix fpolar all store/state 0 fx fy fz
fix fmpole all store/state 0 fx fy fz
fix fqxfer all store/state 0 fx fy fz
# zero step run
run 0