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simongravellesimongravelle
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improved inputs
1 parent 7e26113 commit cb84d8a

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‎level1/bulk-solution/D-dark.png‎

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‎level1/bulk-solution/D-light.png‎

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‎level1/bulk-solution/NPT-dark.png‎

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‎level1/bulk-solution/NPT-light.png‎

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‎level1/bulk-solution/density-npt.xvg‎

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‎level1/bulk-solution/energy-dark.png‎

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‎level1/bulk-solution/icpRun.sh‎

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‎level1/bulk-solution/inputs/npt.mdp‎

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integrator = md
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nsteps = 50000
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nsteps = 80000
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dt = 0.001
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comm_mode = linear
@@ -11,7 +11,7 @@ ns_type = grid
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nstlog = 100
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nstenergy = 100
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nstxout-compressed = 1000
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nstxout-compressed = 200
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vdw-type = Cut-off
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rvdw = 1.0

‎level1/bulk-solution/inputs/nvt-minimalist.mdp‎

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@@ -2,9 +2,11 @@ integrator = md
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nsteps = 20000
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dt = 0.001
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nstxout-compressed = 1000
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nstlog = 100
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nstenergy = 100
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nstxout-compressed = 200
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tcoupl = v-rescale
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ref-t = 360
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tc-grps = system
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tau-t = 0.5
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tau-t = 0.5

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