config.ini

[params]
directory = ./
tpr_file_name = run.tpr
trajectory_file_name = run_mol.xtc
mdp_file_name = mdout.mdp

cutoff = 4.5
cluster_limit = 50
small_cluster = 10
mode_threshold = 0.8

cation_name = Li 
anion_name = TFS
# solvent not supported yet, so give a false name
solvent_name = FAKENAME

cationIsCa2 = False
anionIsTFSI = True
ionicLiquid = False

plotOrNot = True
write_small_cluster = False

fine_cluster = False
begin_time = 0 
end_time = 2000
skip = 100
fitting_time_cluster = 40
fitting_time_binary = 40

diffusion_method = MSD
diffusion_msd_file_name = msd
diffusion_cation_file_name = vacf_Ca
diffusion_anion_file_name = vacf_tfsi
diffusion_small_file_name = None
diffusion_large_file_name = None

diffusion_for_cluster_method = VACF

cond_method = ECACF
collective_trr_file_name = run_nojump.xtc
caf_gro_file_name = run