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update local/density examples to follow conventions more closely

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This commit is contained in:
Axel Kohlmeyer
2021-12-10 08:50:58 -05:00
parent 14fc42833f
commit 6140503158
6 changed files with 19 additions and 20 deletions
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2
examples/PACKAGES/local_density/benzene_water/benzene_water.localdensity.table
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@ -1,4 +1,4 @@
# local density potentials: (B,B), (W,W), (B,W), (W,B) # local density potentials: (B,B), (W,W), (B,W), (W,B) UNITS: real
4 500 4 500

2
examples/PACKAGES/local_density/benzene_water/benzene_water.pair.table
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@ -1,4 +1,4 @@
# UNITS: real
PairBB PairBB
N 500 R 2.00000e-02 1.32500e+01 N 500 R 2.00000e-02 1.32500e+01

8
examples/PACKAGES/local_density/benzene_water/in.benzene_water
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@ -49,14 +49,14 @@ run 5000
# Turn off recentering during production phase # Turn off recentering during production phase
unfix recentering unfix recentering
reset_timestep 0
# Setup trajectory output # Setup trajectory output
dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element #dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
dump_modify myDump element B W #dump_modify myDump element B W
dump_modify myDump sort id #dump_modify myDump sort id
# Production (for realistic results, run for 10000000 steps) # Production (for realistic results, run for 10000000 steps)
reset_timestep 0
run 1000 run 1000

9
examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water
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@ -52,15 +52,14 @@ run 2000
#turn off recentering during production run #turn off recentering during production run
unfix recentering unfix recentering
reset_timestep 0
#setup trajectory output #setup trajectory output
dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element #dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
dump_modify myDump element M #dump_modify myDump element M
dump_modify myDump sort id #dump_modify myDump sort id
#run production (for realistic results, run for 10000000 steps) #run production (for realistic results, run for 10000000 steps)
reset_timestep 0
thermo 1000 thermo 1000
thermo_style custom etotal ke pe temp evdwl thermo_style custom etotal ke pe temp evdwl
run 10000 run 10000

2
examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
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@ -1,4 +1,4 @@
#LOCAL DENSITY POTENTIALS #LOCAL DENSITY POTENTIALS UNITS: real
1 500 1 500

2
examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
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@ -1,4 +1,4 @@
# UNITS: real
PairMM PairMM
N 500 R 2.00000e-02 1.50000e+01 N 500 R 2.00000e-02 1.50000e+01