From 37313c181fef0f2c6387a3efe3cc0fbd34281ed5 Mon Sep 17 00:00:00 2001 From: Matthias Kellner Date: Mon, 4 Mar 2024 03:53:49 +0100 Subject: [PATCH] adds MD example --- .../BPNN_model/install_dependencies.sh | 31 ++- Atomistic_experiments/MD/H2O/300K_64/run.sh | 14 ++ .../MD/H2O/300K_64/simulation.xml | 47 +++++ .../MD/H2O/300K_64/start_64.xyz | 194 ++++++++++++++++++ 4 files changed, 282 insertions(+), 4 deletions(-) create mode 100644 Atomistic_experiments/MD/H2O/300K_64/run.sh create mode 100644 Atomistic_experiments/MD/H2O/300K_64/simulation.xml create mode 100644 Atomistic_experiments/MD/H2O/300K_64/start_64.xyz diff --git a/Atomistic_experiments/BPNN_model/install_dependencies.sh b/Atomistic_experiments/BPNN_model/install_dependencies.sh index f95d637..e0be940 100644 --- a/Atomistic_experiments/BPNN_model/install_dependencies.sh +++ b/Atomistic_experiments/BPNN_model/install_dependencies.sh @@ -73,10 +73,33 @@ pip install $PIP_FLAGS "rascaline-torch @ git+https://github.com/luthaf/rascalin pip install -r requirements.txt -echo "All dependencies have been installed. - running a minimal test of the install" +#echo "All dependencies have been installed. - running a minimal test of the install" -cd ./test_install +#cd ./test_install -python training.py +#python training.py #no ensure that this does not exit with fail -python -u compare.py +#python -u compare.py + +# clones the my ipi +git clone git@github.com:bananenpampe/i-pi.git + +# change into the directory change the absolute path LIGHNING_CALCULATOR_PATH +# in ./i-pi/drivers/py/pes/lightning.py to the absolute location of '/H2O/driver/' + +cd ./H2O/driver/ + +LIGHNING_CALCULATOR_PATH=$(pwd) + +cd ../../ + +cd ./i-pi/drivers/py/pes + +# change the absolute path in the lightning.py file +sed -i '' "s|/Users/matthiaskellner/Documents/PhD/H2O/driver/|${LIGHNING_CALCULATOR_PATH}|g" lightning.py + +cd ../../../ + +pip install -e . + +cd .. \ No newline at end of file diff --git a/Atomistic_experiments/MD/H2O/300K_64/run.sh b/Atomistic_experiments/MD/H2O/300K_64/run.sh new file mode 100644 index 0000000..63c640c --- /dev/null +++ b/Atomistic_experiments/MD/H2O/300K_64/run.sh @@ -0,0 +1,14 @@ +#!/bin/bash + +which python +rm -f /tmp/ipi_alchem_H2O_5 + +i-pi simulation.xml & + +sleep 10s + +echo "Current time: $(date +"%H:%M:%S")" + +i-pi-py_driver -m lightning -a alchem_H2O_5 -u -o ../../../eval/H2O/shallow_ens/example.ckpt,start_64.xyz + + diff --git a/Atomistic_experiments/MD/H2O/300K_64/simulation.xml b/Atomistic_experiments/MD/H2O/300K_64/simulation.xml new file mode 100644 index 0000000..d750d1b --- /dev/null +++ b/Atomistic_experiments/MD/H2O/300K_64/simulation.xml @@ -0,0 +1,47 @@ + + + [ step, time{picosecond}, conserved{electronvolt}, + temperature{kelvin}, kinetic_md{electronvolt}, potential{electronvolt}, pressure_md{bar}, volume{angstrom3}, + ensemble_temperature{kelvin}, cell_abcABC] + x_centroid{angstrom} + extras + + + 2000000 + 64 + + 1.00000000e-02 + 4 + 12345 + 60.000000e+00 +
alchem_H2O_5
+ + + + start_64.xyz + 300 + + + + + + + 0.5 + + + [ + 4.498098855452e-3, 6.594810718477e-6, 2.788030342989e-4, -8.808265165053e-4, 5.605371493938e-3, + -6.726802271646e-6, 2.079069559861e-9, 1.746169548818e-5, -4.800164465960e-6, 1.025830873432e-5, + -3.586191452340e-4, -1.746169548818e-5, 3.287481976399e-5, 1.245698716799e-4, -2.417657162526e-4, + -2.508912543565e-4, 4.800164465960e-6, -1.245698716799e-4, 6.449207766266e-4, 2.783583234046e-4, + 5.273493443008e-3, -1.025830873432e-5, 2.417657162526e-4, -2.783583234046e-4, 7.488477456790e-3 + ] + + + + + + 300 + + + diff --git a/Atomistic_experiments/MD/H2O/300K_64/start_64.xyz b/Atomistic_experiments/MD/H2O/300K_64/start_64.xyz new file mode 100644 index 0000000..0b91593 --- /dev/null +++ b/Atomistic_experiments/MD/H2O/300K_64/start_64.xyz @@ -0,0 +1,194 @@ +192 +Lattice="12.417201000000016 0.0 0.0 0.0 12.417201000000016 0.0 0.0 0.0 12.417201000000016" Properties=species:S:1:pos:R:3:bfactor:R:1:residuenames:S:1:atomtypes:S:1:residuenumbers:I:1:force:R:3 potential=0 pbc="T T T" +H 8.06500000 7.02800000 9.45200000 0.00000000 HOH H 1 0.00000000 0.00000000 0.00000000 +H 7.11500000 8.21700000 8.86200000 0.00000000 HOH H 1 0.00000000 0.00000000 0.00000000 +O 7.13500000 7.26800000 9.17400000 0.00000000 HOH O 1 0.00000000 0.00000000 0.00000000 +H 5.36500000 6.40600000 0.87900000 0.00000000 HOH H 2 0.00000000 0.00000000 0.00000000 +H 6.71800000 6.77500000 0.04300000 0.00000000 HOH H 2 0.00000000 0.00000000 0.00000000 +O 5.78200000 6.43300000 12.38820100 0.00000000 HOH O 2 0.00000000 0.00000000 0.00000000 +H 5.08600000 4.30700000 1.45600000 0.00000000 HOH H 3 0.00000000 0.00000000 0.00000000 +H 5.40700000 3.52700000 0.05800000 0.00000000 HOH H 3 0.00000000 0.00000000 0.00000000 +O 5.79800000 3.85800000 0.91600000 0.00000000 HOH O 3 0.00000000 0.00000000 0.00000000 +H 7.96700000 5.43800000 4.93700000 0.00000000 HOH H 4 0.00000000 0.00000000 0.00000000 +H 7.47700000 5.80500000 6.45100000 0.00000000 HOH H 4 0.00000000 0.00000000 0.00000000 +O 7.97900000 5.14400000 5.89300000 0.00000000 HOH O 4 0.00000000 0.00000000 0.00000000 +H 0.01200000 5.85300000 6.56400000 0.00000000 HOH H 5 0.00000000 0.00000000 0.00000000 +H 0.32700000 7.38100000 6.08100000 0.00000000 HOH H 5 0.00000000 0.00000000 0.00000000 +O 0.73100000 6.49000000 6.28600000 0.00000000 HOH O 5 0.00000000 0.00000000 0.00000000 +H 4.03800000 9.59600000 9.71500000 0.00000000 HOH H 6 0.00000000 0.00000000 0.00000000 +H 5.60200000 9.24900000 10.03200000 0.00000000 HOH H 6 0.00000000 0.00000000 0.00000000 +O 4.75500000 9.61900000 10.41200000 0.00000000 HOH O 6 0.00000000 0.00000000 0.00000000 +H 9.74900000 7.90200000 0.76000000 0.00000000 HOH H 7 0.00000000 0.00000000 0.00000000 +H 8.57300000 8.99700000 0.47000000 0.00000000 HOH H 7 0.00000000 0.00000000 0.00000000 +O 9.31700000 8.47100000 0.06000000 0.00000000 HOH O 7 0.00000000 0.00000000 0.00000000 +H 9.09000000 10.42800000 6.47900000 0.00000000 HOH H 8 0.00000000 0.00000000 0.00000000 +H 10.42400000 9.49200000 6.37900000 0.00000000 HOH H 8 0.00000000 0.00000000 0.00000000 +O 9.43500000 9.51900000 6.24100000 0.00000000 HOH O 8 0.00000000 0.00000000 0.00000000 +H 4.03700000 3.05000000 10.23200000 0.00000000 HOH H 9 0.00000000 0.00000000 0.00000000 +H 3.10200000 4.37600000 10.41700000 0.00000000 HOH H 9 0.00000000 0.00000000 0.00000000 +O 4.04000000 4.04600000 10.31500000 0.00000000 HOH O 9 0.00000000 0.00000000 0.00000000 +H 4.44000000 0.96300000 1.97900000 0.00000000 HOH H 10 0.00000000 0.00000000 0.00000000 +H 5.63400000 2.06200000 2.16100000 0.00000000 HOH H 10 0.00000000 0.00000000 0.00000000 +O 4.66800000 1.93600000 1.94000000 0.00000000 HOH O 10 0.00000000 0.00000000 0.00000000 +H 8.67700000 2.00200000 1.40000000 0.00000000 HOH H 11 0.00000000 0.00000000 0.00000000 +H 9.31000000 0.72600000 0.60200000 0.00000000 HOH H 11 0.00000000 0.00000000 0.00000000 +O 9.42700000 1.34100000 1.38100000 0.00000000 HOH O 11 0.00000000 0.00000000 0.00000000 +H 3.71300000 6.70900000 9.73800000 0.00000000 HOH H 12 0.00000000 0.00000000 0.00000000 +H 5.19700000 6.84800000 10.40500000 0.00000000 HOH H 12 0.00000000 0.00000000 0.00000000 +O 4.44800000 6.21800000 10.20700000 0.00000000 HOH O 12 0.00000000 0.00000000 0.00000000 +H 4.85900000 5.62100000 8.13700000 0.00000000 HOH H 13 0.00000000 0.00000000 0.00000000 +H 5.76800000 4.39800000 7.55100000 0.00000000 HOH H 13 0.00000000 0.00000000 0.00000000 +O 5.73800000 5.38200000 7.72400000 0.00000000 HOH O 13 0.00000000 0.00000000 0.00000000 +H 8.94100000 12.39020100 4.31300000 0.00000000 HOH H 14 0.00000000 0.00000000 0.00000000 +H 10.29200000 0.51400000 3.57400000 0.00000000 HOH H 14 0.00000000 0.00000000 0.00000000 +O 9.79500000 0.47800000 4.44000000 0.00000000 HOH O 14 0.00000000 0.00000000 0.00000000 +H 8.58100000 7.56600000 5.75700000 0.00000000 HOH H 15 0.00000000 0.00000000 0.00000000 +H 10.11100000 7.32600000 6.27300000 0.00000000 HOH H 15 0.00000000 0.00000000 0.00000000 +O 9.30100000 6.88500000 5.88800000 0.00000000 HOH O 15 0.00000000 0.00000000 0.00000000 +H 7.37300000 2.07600000 5.99500000 0.00000000 HOH H 16 0.00000000 0.00000000 0.00000000 +H 8.51000000 3.11600000 6.53700000 0.00000000 HOH H 16 0.00000000 0.00000000 0.00000000 +O 7.78100000 2.49000000 6.81000000 0.00000000 HOH O 16 0.00000000 0.00000000 0.00000000 +H 7.70800000 3.35700000 12.37620100 0.00000000 HOH H 17 0.00000000 0.00000000 0.00000000 +H 7.67400000 4.87700000 0.55500000 0.00000000 HOH H 17 0.00000000 0.00000000 0.00000000 +O 8.26400000 4.15200000 0.20200000 0.00000000 HOH O 17 0.00000000 0.00000000 0.00000000 +H 6.72100000 10.29300000 2.81600000 0.00000000 HOH H 18 0.00000000 0.00000000 0.00000000 +H 5.09700000 10.42100000 2.70400000 0.00000000 HOH H 18 0.00000000 0.00000000 0.00000000 +O 5.89000000 9.86300000 2.46300000 0.00000000 HOH O 18 0.00000000 0.00000000 0.00000000 +H 9.41600000 10.19400000 2.35300000 0.00000000 HOH H 19 0.00000000 0.00000000 0.00000000 +H 10.41400000 10.10100000 1.06400000 0.00000000 HOH H 19 0.00000000 0.00000000 0.00000000 +O 10.18500000 9.69800000 1.95000000 0.00000000 HOH O 19 0.00000000 0.00000000 0.00000000 +H 9.64600000 5.90800000 2.81300000 0.00000000 HOH H 20 0.00000000 0.00000000 0.00000000 +H 9.57600000 5.75400000 1.18900000 0.00000000 HOH H 20 0.00000000 0.00000000 0.00000000 +O 9.16200000 5.47300000 2.05400000 0.00000000 HOH O 20 0.00000000 0.00000000 0.00000000 +H 3.86300000 4.61400000 5.33600000 0.00000000 HOH H 21 0.00000000 0.00000000 0.00000000 +H 2.37100000 5.25300000 5.51400000 0.00000000 HOH H 21 0.00000000 0.00000000 0.00000000 +O 3.34200000 5.46400000 5.40800000 0.00000000 HOH O 21 0.00000000 0.00000000 0.00000000 +H 3.27600000 6.89000000 1.31800000 0.00000000 HOH H 22 0.00000000 0.00000000 0.00000000 +H 2.15400000 8.07600000 1.34500000 0.00000000 HOH H 22 0.00000000 0.00000000 0.00000000 +O 2.29500000 7.08700000 1.31900000 0.00000000 HOH O 22 0.00000000 0.00000000 0.00000000 +H 4.50000000 10.32900000 7.17900000 0.00000000 HOH H 23 0.00000000 0.00000000 0.00000000 +H 4.62400000 10.21700000 5.55400000 0.00000000 HOH H 23 0.00000000 0.00000000 0.00000000 +O 3.98700000 10.26500000 6.32300000 0.00000000 HOH O 23 0.00000000 0.00000000 0.00000000 +H 2.18700000 2.94700000 7.34200000 0.00000000 HOH H 24 0.00000000 0.00000000 0.00000000 +H 3.65600000 3.53000000 7.75300000 0.00000000 HOH H 24 0.00000000 0.00000000 0.00000000 +O 2.68500000 3.52000000 7.99300000 0.00000000 HOH O 24 0.00000000 0.00000000 0.00000000 +H 0.47400000 3.72800000 9.54100000 0.00000000 HOH H 25 0.00000000 0.00000000 0.00000000 +H 0.65700000 4.35800000 8.04500000 0.00000000 HOH H 25 0.00000000 0.00000000 0.00000000 +O 0.00200000 4.16200000 8.77300000 0.00000000 HOH O 25 0.00000000 0.00000000 0.00000000 +H 3.75700000 5.24900000 12.38420100 0.00000000 HOH H 26 0.00000000 0.00000000 0.00000000 +H 2.37900000 4.38600000 0.11800000 0.00000000 HOH H 26 0.00000000 0.00000000 0.00000000 +O 3.37600000 4.33100000 0.07800000 0.00000000 HOH O 26 0.00000000 0.00000000 0.00000000 +H 2.76200000 2.23200000 0.16000000 0.00000000 HOH H 27 0.00000000 0.00000000 0.00000000 +H 2.68900000 0.69200000 0.69900000 0.00000000 HOH H 27 0.00000000 0.00000000 0.00000000 +O 3.21000000 1.33800000 0.14200000 0.00000000 HOH O 27 0.00000000 0.00000000 0.00000000 +H 1.41400000 3.51700000 1.89000000 0.00000000 HOH H 28 0.00000000 0.00000000 0.00000000 +H 2.87400000 3.06400000 2.46500000 0.00000000 HOH H 28 0.00000000 0.00000000 0.00000000 +O 1.92100000 3.24500000 2.70800000 0.00000000 HOH O 28 0.00000000 0.00000000 0.00000000 +H 5.59500000 1.33800000 0.05100000 0.00000000 HOH H 29 0.00000000 0.00000000 0.00000000 +H 7.04200000 0.58500000 12.41120100 0.00000000 HOH H 29 0.00000000 0.00000000 0.00000000 +O 6.58400000 1.47300000 12.41220100 0.00000000 HOH O 29 0.00000000 0.00000000 0.00000000 +H 4.88300000 7.93400000 2.38000000 0.00000000 HOH H 30 0.00000000 0.00000000 0.00000000 +H 4.98000000 8.47100000 3.91900000 0.00000000 HOH H 30 0.00000000 0.00000000 0.00000000 +O 4.36300000 8.12900000 3.21100000 0.00000000 HOH O 30 0.00000000 0.00000000 0.00000000 +H 5.97700000 7.38000000 6.77700000 0.00000000 HOH H 31 0.00000000 0.00000000 0.00000000 +H 4.55800000 8.18800000 6.73700000 0.00000000 HOH H 31 0.00000000 0.00000000 0.00000000 +O 4.98300000 7.28400000 6.71300000 0.00000000 HOH O 31 0.00000000 0.00000000 0.00000000 +H 8.02300000 12.37320100 2.32300000 0.00000000 HOH H 32 0.00000000 0.00000000 0.00000000 +H 6.42000000 0.04700000 2.02500000 0.00000000 HOH H 32 0.00000000 0.00000000 0.00000000 +O 7.24300000 0.57500000 2.23100000 0.00000000 HOH O 32 0.00000000 0.00000000 0.00000000 +H 2.79200000 9.80200000 2.61500000 0.00000000 HOH H 33 0.00000000 0.00000000 0.00000000 +H 1.24700000 9.38300000 2.93800000 0.00000000 HOH H 33 0.00000000 0.00000000 0.00000000 +O 1.86000000 10.14600000 2.73500000 0.00000000 HOH O 33 0.00000000 0.00000000 0.00000000 +H 4.64500000 5.84000000 2.96300000 0.00000000 HOH H 34 0.00000000 0.00000000 0.00000000 +H 3.04300000 5.73700000 3.26200000 0.00000000 HOH H 34 0.00000000 0.00000000 0.00000000 +O 3.86100000 5.22100000 3.00600000 0.00000000 HOH O 34 0.00000000 0.00000000 0.00000000 +H 0.01000000 10.43800000 5.32200000 0.00000000 HOH H 35 0.00000000 0.00000000 0.00000000 +H 1.10800000 9.23500000 5.20800000 0.00000000 HOH H 35 0.00000000 0.00000000 0.00000000 +O 0.15900000 9.49200000 5.03200000 0.00000000 HOH O 35 0.00000000 0.00000000 0.00000000 +H 6.94400000 8.94800000 4.72500000 0.00000000 HOH H 36 0.00000000 0.00000000 0.00000000 +H 7.75700000 10.36400000 4.74000000 0.00000000 HOH H 36 0.00000000 0.00000000 0.00000000 +O 7.85100000 9.36900000 4.73100000 0.00000000 HOH O 36 0.00000000 0.00000000 0.00000000 +H 0.80000000 9.07600000 8.14900000 0.00000000 HOH H 37 0.00000000 0.00000000 0.00000000 +H 1.95200000 10.09000000 7.59000000 0.00000000 HOH H 37 0.00000000 0.00000000 0.00000000 +O 1.41300000 9.27400000 7.38400000 0.00000000 HOH O 37 0.00000000 0.00000000 0.00000000 +H 6.19700000 1.88500000 10.40200000 0.00000000 HOH H 38 0.00000000 0.00000000 0.00000000 +H 5.64400000 0.34900000 10.39400000 0.00000000 HOH H 38 0.00000000 0.00000000 0.00000000 +O 6.46400000 0.92100000 10.40800000 0.00000000 HOH O 38 0.00000000 0.00000000 0.00000000 +H 4.80600000 2.46900000 4.14400000 0.00000000 HOH H 39 0.00000000 0.00000000 0.00000000 +H 5.62500000 3.29600000 5.29000000 0.00000000 HOH H 39 0.00000000 0.00000000 0.00000000 +O 5.58500000 2.44300000 4.77100000 0.00000000 HOH O 39 0.00000000 0.00000000 0.00000000 +H 9.05100000 5.20800000 7.85500000 0.00000000 HOH H 40 0.00000000 0.00000000 0.00000000 +H 10.36600000 6.10500000 8.22100000 0.00000000 HOH H 40 0.00000000 0.00000000 0.00000000 +O 9.40200000 6.13900000 7.95800000 0.00000000 HOH O 40 0.00000000 0.00000000 0.00000000 +H 8.32100000 2.05000000 4.01900000 0.00000000 HOH H 41 0.00000000 0.00000000 0.00000000 +H 8.87600000 3.53100000 4.42700000 0.00000000 HOH H 41 0.00000000 0.00000000 0.00000000 +O 9.08500000 2.55400000 4.42300000 0.00000000 HOH O 41 0.00000000 0.00000000 0.00000000 +H 1.84600000 7.13000000 4.51100000 0.00000000 HOH H 42 0.00000000 0.00000000 0.00000000 +H 3.29900000 7.62900000 5.06300000 0.00000000 HOH H 42 0.00000000 0.00000000 0.00000000 +O 2.57300000 7.80800000 4.40100000 0.00000000 HOH O 42 0.00000000 0.00000000 0.00000000 +H 3.98700000 9.16700000 0.13000000 0.00000000 HOH H 43 0.00000000 0.00000000 0.00000000 +H 5.47900000 8.54600000 0.36200000 0.00000000 HOH H 43 0.00000000 0.00000000 0.00000000 +O 4.50900000 8.32500000 0.27000000 0.00000000 HOH O 43 0.00000000 0.00000000 0.00000000 +H 1.78700000 0.51000000 4.08200000 0.00000000 HOH H 44 0.00000000 0.00000000 0.00000000 +H 0.96700000 1.91900000 4.17800000 0.00000000 HOH H 44 0.00000000 0.00000000 0.00000000 +O 1.87500000 1.50300000 4.17100000 0.00000000 HOH O 44 0.00000000 0.00000000 0.00000000 +H 0.69000000 0.04400000 6.04100000 0.00000000 HOH H 45 0.00000000 0.00000000 0.00000000 +H 1.91900000 0.84300000 6.76100000 0.00000000 HOH H 45 0.00000000 0.00000000 0.00000000 +O 1.05600000 0.94700000 6.26800000 0.00000000 HOH O 45 0.00000000 0.00000000 0.00000000 +H 2.54000000 7.40700000 7.09500000 0.00000000 HOH H 46 0.00000000 0.00000000 0.00000000 +H 2.34600000 5.88200000 7.64600000 0.00000000 HOH H 46 0.00000000 0.00000000 0.00000000 +O 3.01000000 6.60800000 7.47000000 0.00000000 HOH O 46 0.00000000 0.00000000 0.00000000 +H 7.93500000 4.67300000 10.36000000 0.00000000 HOH H 47 0.00000000 0.00000000 0.00000000 +H 6.30200000 4.71900000 10.37500000 0.00000000 HOH H 47 0.00000000 0.00000000 0.00000000 +O 7.13500000 5.27200000 10.39400000 0.00000000 HOH O 47 0.00000000 0.00000000 0.00000000 +H 10.40100000 3.49600000 8.62200000 0.00000000 HOH H 48 0.00000000 0.00000000 0.00000000 +H 10.40800000 1.87100000 8.46900000 0.00000000 HOH H 48 0.00000000 0.00000000 0.00000000 +O 10.04200000 2.72300000 8.09800000 0.00000000 HOH O 48 0.00000000 0.00000000 0.00000000 +H 2.22700000 0.35800000 9.95300000 0.00000000 HOH H 49 0.00000000 0.00000000 0.00000000 +H 1.79900000 1.93300000 9.89300000 0.00000000 HOH H 49 0.00000000 0.00000000 0.00000000 +O 2.30200000 1.24300000 10.41300000 0.00000000 HOH O 49 0.00000000 0.00000000 0.00000000 +H 10.41600000 5.12000000 4.81700000 0.00000000 HOH H 50 0.00000000 0.00000000 0.00000000 +H 10.43000000 3.92000000 5.92400000 0.00000000 HOH H 50 0.00000000 0.00000000 0.00000000 +O 10.14000000 4.85800000 5.74300000 0.00000000 HOH O 50 0.00000000 0.00000000 0.00000000 +H 6.75800000 0.03100000 4.30100000 0.00000000 HOH H 51 0.00000000 0.00000000 0.00000000 +H 5.19100000 0.00600000 3.84400000 0.00000000 HOH H 51 0.00000000 0.00000000 0.00000000 +O 5.81600000 0.16800000 4.60700000 0.00000000 HOH O 51 0.00000000 0.00000000 0.00000000 +H 6.67500000 10.50700000 6.98500000 0.00000000 HOH H 52 0.00000000 0.00000000 0.00000000 +H 7.40000000 9.04800000 6.86600000 0.00000000 HOH H 52 0.00000000 0.00000000 0.00000000 +O 6.53600000 9.51800000 7.04300000 0.00000000 HOH O 52 0.00000000 0.00000000 0.00000000 +H 7.71100000 4.01700000 2.62000000 0.00000000 HOH H 53 0.00000000 0.00000000 0.00000000 +H 6.20800000 3.87800000 3.24500000 0.00000000 HOH H 53 0.00000000 0.00000000 0.00000000 +O 7.11700000 4.27100000 3.38300000 0.00000000 HOH O 53 0.00000000 0.00000000 0.00000000 +H 7.05600000 7.74600000 2.34700000 0.00000000 HOH H 54 0.00000000 0.00000000 0.00000000 +H 7.02800000 6.11600000 2.25200000 0.00000000 HOH H 54 0.00000000 0.00000000 0.00000000 +O 7.56900000 6.93500000 2.06400000 0.00000000 HOH O 54 0.00000000 0.00000000 0.00000000 +H 9.53600000 0.16000000 6.68200000 0.00000000 HOH H 55 0.00000000 0.00000000 0.00000000 +H 10.37900000 1.50200000 6.28700000 0.00000000 HOH H 55 0.00000000 0.00000000 0.00000000 +O 9.48000000 1.14900000 6.54600000 0.00000000 HOH O 55 0.00000000 0.00000000 0.00000000 +H 1.38000000 6.67200000 9.99000000 0.00000000 HOH H 56 0.00000000 0.00000000 0.00000000 +H 0.00000000 7.49800000 9.70300000 0.00000000 HOH H 56 0.00000000 0.00000000 0.00000000 +O 0.50300000 6.65600000 9.50900000 0.00000000 HOH O 56 0.00000000 0.00000000 0.00000000 +H 10.36600000 3.83300000 2.83500000 0.00000000 HOH H 57 0.00000000 0.00000000 0.00000000 +H 10.11300000 3.63000000 1.23400000 0.00000000 HOH H 57 0.00000000 0.00000000 0.00000000 +O 10.41700000 3.18400000 2.07500000 0.00000000 HOH O 57 0.00000000 0.00000000 0.00000000 +H 6.46300000 6.88800000 4.23600000 0.00000000 HOH H 58 0.00000000 0.00000000 0.00000000 +H 5.78000000 5.59400000 4.96000000 0.00000000 HOH H 58 0.00000000 0.00000000 0.00000000 +O 5.67600000 6.56800000 4.76400000 0.00000000 HOH O 58 0.00000000 0.00000000 0.00000000 +H 8.84900000 7.80200000 3.59800000 0.00000000 HOH H 59 0.00000000 0.00000000 0.00000000 +H 10.46300000 8.02100000 3.72300000 0.00000000 HOH H 59 0.00000000 0.00000000 0.00000000 +O 9.57500000 8.48100000 3.70900000 0.00000000 HOH O 59 0.00000000 0.00000000 0.00000000 +H 7.05900000 3.26300000 8.92900000 0.00000000 HOH H 60 0.00000000 0.00000000 0.00000000 +H 8.12600000 2.02800000 8.91400000 0.00000000 HOH H 60 0.00000000 0.00000000 0.00000000 +O 8.02900000 3.02200000 8.92600000 0.00000000 HOH O 60 0.00000000 0.00000000 0.00000000 +H 9.65800000 8.73900000 8.76200000 0.00000000 HOH H 61 0.00000000 0.00000000 0.00000000 +H 8.52300000 9.90100000 8.92900000 0.00000000 HOH H 61 0.00000000 0.00000000 0.00000000 +O 9.50400000 9.71400000 8.92300000 0.00000000 HOH O 61 0.00000000 0.00000000 0.00000000 +H 4.93400000 1.09700000 6.38300000 0.00000000 HOH H 62 0.00000000 0.00000000 0.00000000 +H 3.64000000 1.04000000 5.38900000 0.00000000 HOH H 62 0.00000000 0.00000000 0.00000000 +O 4.05000000 1.51300000 6.16800000 0.00000000 HOH O 62 0.00000000 0.00000000 0.00000000 +H 3.87200000 1.33400000 8.87100000 0.00000000 HOH H 63 0.00000000 0.00000000 0.00000000 +H 5.21900000 2.16500000 8.47100000 0.00000000 HOH H 63 0.00000000 0.00000000 0.00000000 +O 4.82500000 1.25300000 8.57800000 0.00000000 HOH O 63 0.00000000 0.00000000 0.00000000 +H 0.54100000 7.27700000 2.60700000 0.00000000 HOH H 64 0.00000000 0.00000000 0.00000000 +H 0.31700000 5.68300000 2.33000000 0.00000000 HOH H 64 0.00000000 0.00000000 0.00000000 +O 0.21000000 6.60100000 1.94800000 0.00000000 HOH O 64 0.00000000 0.00000000 0.00000000