From 6dab96295f8dc7892dd612f40ce6916326908fb1 Mon Sep 17 00:00:00 2001 From: loeflerm Date: Thu, 22 Aug 2024 13:53:25 +0200 Subject: [PATCH] yet another correction (data type issue) --- transformato/bin/drude_openmm_run.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/transformato/bin/drude_openmm_run.py b/transformato/bin/drude_openmm_run.py index 5489114a..c114469d 100644 --- a/transformato/bin/drude_openmm_run.py +++ b/transformato/bin/drude_openmm_run.py @@ -155,7 +155,7 @@ print(simulation.context.getState(getEnergy=True).getPotentialEnergy()) -if args.sim: +if args.sim.lower() == 'true': # Drude VirtualSites simulation.context.computeVirtualSites()