The code.ill.fr has been recreated and upgraded with the latest version this weekend, If you encounter any problem please inform the Helpdesk.

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"]})
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment