Fix velocity unit scale for existing vels passed to OpenMM (ParmEd#1367)

Co-authored-by: Jason Swails <[email protected]>
swails · Sep 22, 2024 · 1650aab · 1650aab
1 parent 6190e8d
commit 1650aab
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/parmed/tools/simulations/openmm.py b/parmed/tools/simulations/openmm.py
@@ -506,8 +506,8 @@ def simulate(parm, args):
     if runmd and mdin.cntrl_nml['irest'] == 1 and position_container.hasvels:
         if scriptfile is not None:
             scriptfile.write('# Set velocities\n')
-            scriptfile.write('simulation.context.setVelocities(parm.velocities)\n')
-        simulation.context.setVelocities(position_container.velocities)
+            scriptfile.write('simulation.context.setVelocities(parm.velocities/10)\n')
+        simulation.context.setVelocities(position_container.velocities/10) # /10 for Å/ps to nm/ps
     elif runmd:
         if scriptfile is not None:
             scriptfile.write('# Set velocities\n')