Merge pull request #209 from OpenBioSim/somd1_water_logging

now printing to stdout the identify of the water molecules that are p…
OpenBioSim · Jul 10, 2024 · 633590a · 633590a
2 parents f23de21 + db0d862
commit 633590a
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/wrapper/Tools/OpenMMMD.py b/wrapper/Tools/OpenMMMD.py
@@ -2505,6 +2505,7 @@ def selectWatersForPerturbation(system, charge_diff):
         # FIXME: select waters according to distance criterion
         # if mol.residue().name() == water_resname and cnt < nions:
         if mol.residues()[0].name() == water_resname and cnt < nions:
+            print ("Selected water residue %s for perturbation into ion" % (mol.residues()[0]))
             cnt += 1
 
             perturbed_water = mol.edit()