Commit 4755ad1f authored by Remi Perenon's avatar Remi Perenon
Browse files

10^-3 mass tolerance seems better for LAMMPS converter

parent db981228
......@@ -129,7 +129,7 @@ class LAMMPSConverter(Converter):
'default':os.path.join('..','..','..','Data','Trajectories','LAMMPS','glycyl_L_alanine_charmm.config')})
settings['trajectory_file'] = ('input_file', {'label':"LAMMPS trajectory file",
'default':os.path.join('..','..','..','Data','Trajectories','LAMMPS','glycyl_L_alanine_charmm.lammps')})
settings['mass_tolerance'] = ('float', {'label':"mass tolerance (uma)", 'default':1.0e-5, 'mini':1.0e-9})
settings['mass_tolerance'] = ('float', {'label':"mass tolerance (uma)", 'default':1.0e-3, 'mini':1.0e-9})
settings['time_step'] = ('float', {'label':"time step (fs)", 'default':1.0, 'mini':1.0e-9})
settings['n_steps'] = ('integer', {'label':"number of time steps", 'default':1, 'mini':0})
settings['output_files'] = ('output_files', {'formats':["netcdf"]})
......
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