From 59c4d9868ba5f43c202dfc522287c42b705c6bc4 Mon Sep 17 00:00:00 2001 From: RagnarB83 Date: Wed, 22 Jan 2025 14:37:47 +0100 Subject: [PATCH] tweak --- ash/interfaces/interface_OpenMM.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/ash/interfaces/interface_OpenMM.py b/ash/interfaces/interface_OpenMM.py index d1f25a5ae..5c6f8da86 100644 --- a/ash/interfaces/interface_OpenMM.py +++ b/ash/interfaces/interface_OpenMM.py @@ -4630,10 +4630,10 @@ def OpenMM_metadynamics(fragment=None, theory=None, timestep=0.001, simulation_s print("biasdirectory chosen to be:", biasdir) biasdir_full_path = os.path.abspath(biasdir) print("Full path to biasdirectory is:", biasdir_full_path) - - if CV1_atoms == None or CV1_type == None: - print("Error: You must specify both CV1_atoms and CV1_type keywords") - ashexit() + if user_cvforce is None: + if CV1_atoms == None or CV1_type == None: + print("Error: You must specify both CV1_atoms and CV1_type keywords") + ashexit() if CV2_atoms == None or CV2_type == None: print("CV2 not specified. Assuming only 1 CV in simulation.") @@ -5242,7 +5242,8 @@ def metadynamics_plot_data(biasdir=None, dpi=200, imageformat='png', plot_xlim=N return elif numCVs == 1: - + cv1_conversionfactor=1.0 + CV1_unit_label="UNK" if CV1_type == 'dihedral' or CV1_type == 'torsion' or CV1_type == 'angle': cv1_conversionfactor =180/np.pi CV1_unit_label="°"