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fix another statement about hbond length constraints
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examples/swap_amber_parameters/swap_existing_ligand_parameters.ipynb

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@@ -433,7 +433,7 @@
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"\n",
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"## As a test, run some dynamics on the combined system\n",
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"\n",
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"First, we create an OpenMM system, as we've done in other examples here. We can do this, in this case, using ParmEd's built-in `createSystem` functionality already attached to the combined `Structure`. We ask for a reasonable cutoff, constrained hydrogen bonds (but note above we used the `unconstrained` force field above; if this were going to be a production simulation we should be using the standard rather than the unconstrained force fiedl), PME, and rigid water:"
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"First, we create an OpenMM system, as we've done in other examples here. We can do this, in this case, using ParmEd's built-in `createSystem` functionality already attached to the combined `Structure`. We ask for a reasonable cutoff, constrained hydrogen bonds (note that **this keyword argument overrides the fact that we use the `unconstrained` force field above**; the ligand (and all other molecules in the system) **will** have covalent bonds to hydrogen constrainted), PME, and rigid water:"
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]
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},
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{
@@ -494,18 +494,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 16,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/Users/jwagner/miniconda3/envs/off-dev/lib/python3.7/site-packages/parmed/amber/netcdffiles.py:409: UserWarning: Could not find netCDF4 module. Falling back on scipy implementation, which can significantly slow down simulations if used as a reporter\n",
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" warnings.warn('Could not find netCDF4 module. Falling back on '\n"
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]
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}
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],
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"outputs": [],
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"source": [
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"simulation.context.setVelocitiesToTemperature(300*unit.kelvin)\n",
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"simulation.step(1000)"

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