Minor patch

stracquadaniolab · Feb 20, 2024 · 35633e6 · 35633e6
1 parent 02a499a
commit 35633e6
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/bin/openmm-runner.py b/bin/openmm-runner.py
@@ -8,8 +8,8 @@
 pdb = PDBFile(sys.argv[1])
 forcefield = ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
 modeller = Modeller(pdb.topology, pdb.positions)
-modeller.deleteWater()
-residues=modeller.addHydrogens(forcefield)
+#modeller.deleteWater()
+#residues=modeller.addHydrogens(forcefield)
 solvmol=int(sys.argv[4])
 modeller.addSolvent(forcefield, numAdded=solvmol)
 system = forcefield.createSystem(modeller.topology, nonbondedMethod=PME, nonbondedCutoff=1.0*nanometer, constraints=HBonds)