From a08302c353f95dc44638de7cac90d33a1757a9cb Mon Sep 17 00:00:00 2001 From: Josh D Littlefair Date: Wed, 29 May 2024 11:40:19 +0000 Subject: [PATCH] box stabilisation --- bin/openmmMD.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/openmmMD.py b/bin/openmmMD.py index f9d757f..7067130 100755 --- a/bin/openmmMD.py +++ b/bin/openmmMD.py @@ -126,7 +126,7 @@ def energy_minimization(modeller): init_state = simulation.context.getState(getEnergy=True, getPositions=True) logging.info("Starting potential energy = %.9f kcal/mol" % init_state.getPotentialEnergy().value_in_unit(kilocalories_per_mole)) - simulation.minimizeEnergy + simulation.minimizeEnergy() final_state = simulation.context.getState(getEnergy=True, getPositions=True) logging.info("Starting potential energy = %.9f kcal/mol" % final_state.getPotentialEnergy().value_in_unit(kilocalories_per_mole))