Minor patch

stracquadaniolab · Feb 15, 2024 · 4ec9a12 · 4ec9a12
1 parent 8994423
commit 4ec9a12
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/bin/openmm-runner.py b/bin/openmm-runner.py
@@ -10,7 +10,7 @@
 modeller = Modeller(pdb.topology, pdb.positions)
 modeller.deleteWater()
 residues=modeller.addHydrogens(forcefield)
-modeller.addSolvent(forcefield, numAdded=sys.argv[4], padding=1.0*nanometer)
+modeller.addSolvent(forcefield, numAdded=sys.argv[4])
 system = forcefield.createSystem(modeller.topology, nonbondedMethod=PME, nonbondedCutoff=1.0*nanometer, constraints=HBonds)
 integrator = LangevinMiddleIntegrator(sys.argv[2]*kelvin, 1/picosecond, 0.004*picoseconds)
 simulation = Simulation(modeller.topology, system, integrator)

diff --git a/containers/environment.yml b/containers/environment.yml
@@ -5,7 +5,7 @@ channels:
   - conda-forge
 dependencies:
   - git
-  - python=3.7
+  - python>=3.8
   - docopt
   - procps-ng
   - openmm