Add a MC NPT test with electrostatics

lumol-org · Sep 18, 2018 · 6878bdf · 6878bdf
1 parent a9706a2
commit 6878bdf
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Showing 9 changed files with 863 additions and 153 deletions.
diff --git a/examples/mc_npt_spce.rs b/examples/mc_npt_spce.rs
diff --git a/tests/data/mc-water/ewald.toml b/tests/data/mc-water/ewald.toml
@@ -2,32 +2,31 @@
 version = 1
 
 [global]
-cutoff = "9 A"
+cutoff = "6 A"
+tail_correction = true
 
-# f-SPC model of water, using ewald summation for electrostatics
 [[pairs]]
 atoms = ["O", "O"]
 lj = {sigma = "3.16 A", epsilon = "0.155 kcal/mol"}
 
 [[pairs]]
 atoms = ["H", "H"]
-harmonic = {k = "79.8 kcal/mol/A^2", x0 = "1.633 A"}
-restriction = "IntraMolecular"
+null = {}
 
 [[pairs]]
 atoms = ["H", "O"]
 null = {}
 
 [[bonds]]
 atoms = ["O", "H"]
-harmonic = {k = "1054.2 kcal/mol/A^2", x0 = "1.0 A"}
+null = {}
 
 [[angles]]
 atoms = ["H", "O", "H"]
-harmonic = {k = "75.9 kcal/mol/rad^2", x0 = "109.5 deg"}
+null = {}
 
 [coulomb]
-ewald = {cutoff = "8.5 A", kmax = 8}
+ewald = {cutoff = "6 A", accuracy = 1e-5}
 restriction = "inter-molecular"
 
 [charges]

diff --git a/tests/data/mc-water/npt-ewald.toml b/tests/data/mc-water/npt-ewald.toml
@@ -0,0 +1,18 @@
+[input]
+version = 1
+
+[[systems]]
+file = "water.pdb"
+potentials = "ewald.toml"
+
+[[simulations]]
+nsteps = 10_000
+
+[simulations.propagator]
+type = "MonteCarlo"
+temperature = "300 K"
+moves = [
+    {type = "Translate", delta = "0.3 A", frequency = 50},
+    {type = "Rotate", delta = "20 deg", frequency = 50},
+    {type = "Resize", pressure = "1000 bar", delta = "100 A^3", frequency = 1},
+]
diff --git a/tests/data/mc-water/npt-wolf.toml b/tests/data/mc-water/npt-wolf.toml
@@ -0,0 +1,18 @@
+[input]
+version = 1
+
+[[systems]]
+file = "water.pdb"
+potentials = "wolf.toml"
+
+[[simulations]]
+nsteps = 10_000
+
+[simulations.propagator]
+type = "MonteCarlo"
+temperature = "300 K"
+moves = [
+    {type = "Translate", delta = "0.3 A", frequency = 50},
+    {type = "Rotate", delta = "20 deg", frequency = 50},
+    {type = "Resize", pressure = "1000 bar", delta = "100 A^3", frequency = 1},
+]
diff --git a/tests/data/mc-water/nvt-ewald.toml b/tests/data/mc-water/nvt-ewald.toml
@@ -2,19 +2,17 @@
 version = 1
 
 [[systems]]
-file = "water.xyz"
-cell = 18
-guess_bonds = true
+file = "water.pdb"
 potentials = "ewald.toml"
 
-
 [[simulations]]
 nsteps = 5_000
 
 [simulations.propagator]
 type = "MonteCarlo"
 temperature = "300 K"
 moves = [
-    {type = "Translate", delta = "3 A", frequency = 1},
-    {type = "Rotate", delta = "20 deg", frequency = 1},
+    # WHAAAT ? The deltas are way too low ...
+    {type = "Translate", delta = "0.1 A", frequency = 1},
+    {type = "Rotate", delta = "10 deg", frequency = 1},
 ]
diff --git a/tests/data/mc-water/nvt-wolf.toml b/tests/data/mc-water/nvt-wolf.toml
@@ -2,19 +2,16 @@
 version = 1
 
 [[systems]]
-file = "water.xyz"
-cell = 18
-guess_bonds = true
+file = "water.pdb"
 potentials = "wolf.toml"
 
-
 [[simulations]]
 nsteps = 5_000
 
 [simulations.propagator]
 type = "MonteCarlo"
 temperature = "300 K"
 moves = [
-    {type = "Translate", delta = "3 A", frequency = 1},
-    {type = "Rotate", delta = "20 deg", frequency = 1},
+    {type = "Translate", delta = "1 A", frequency = 1},
+    {type = "Rotate", delta = "120 deg", frequency = 1},
 ]