From 998c616945acdde8c42b92fbb0bafa9738ba3df5 Mon Sep 17 00:00:00 2001 From: Stephen Farr Date: Fri, 19 May 2023 13:08:40 +0100 Subject: [PATCH] remove large output (#27) --- .../Alchemical_free_energy_calculations.ipynb | 5055 +---------------- 1 file changed, 8 insertions(+), 5047 deletions(-) diff --git a/notebooks/tutorials/Alchemical_free_energy_calculations.ipynb b/notebooks/tutorials/Alchemical_free_energy_calculations.ipynb index 2f30fbf..3df364b 100644 --- a/notebooks/tutorials/Alchemical_free_energy_calculations.ipynb +++ b/notebooks/tutorials/Alchemical_free_energy_calculations.ipynb @@ -34,21 +34,10 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "id": "dea68130", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "1" - ] - }, - "execution_count": 1, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "\n", "from openmm.app import *\n", @@ -86,21 +75,10 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "id": "e5ebb1d7", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "2" - ] - }, - "execution_count": 2, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "# Retrieve the NonbondedForce\n", "forces = { force.__class__.__name__ : force for force in system.getForces() }\n", @@ -152,5018 +130,10 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "id": "6010430f", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Minimizing energy...\n", - "state 0 iteration 0 / 500\n", - "state 0 iteration 1 / 500\n", - "state 0 iteration 2 / 500\n", - "state 0 iteration 3 / 500\n", - "state 0 iteration 4 / 500\n", - "state 0 iteration 5 / 500\n", - "state 0 iteration 6 / 500\n", - "state 0 iteration 7 / 500\n", - "state 0 iteration 8 / 500\n", - "state 0 iteration 9 / 500\n", - "state 0 iteration 10 / 500\n", - "state 0 iteration 11 / 500\n", - "state 0 iteration 12 / 500\n", - "state 0 iteration 13 / 500\n", - 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"outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Free energy change to insert a particle = -0.01496605773120585\n" - ] - } - ], + "outputs": [], "source": [ "\n", "# Estimate free energy of Lennard-Jones particle insertion\n", @@ -5248,7 +210,6 @@ "# dont compute uncertainties here, if you do it may fail with an error for\n", "# pymbar versions > 3.0.3. See this issue: https://github.com/choderalab/pymbar/issues/419\n", "[DeltaF_ij] = mbar.getFreeEnergyDifferences(compute_uncertainty=False)\n", - "[DeltaF_ij, error] = mbar.getFreeEnergyDifferences(compute_uncertainty=True)\n", "\n", "print(\"Free energy change to insert a particle = \",DeltaF_ij[nstates-1][0])" ]