├── LJ_example ├── NVT.startfromrestart └── example.sh ├── LJ_initial_cfgs ├── in.nvt.dens_0.0010 ├── in.nvt.dens_0.0020 ├── in.nvt.dens_0.0030 ├── in.nvt.dens_0.0040 ├── in.nvt.dens_0.0050 ├── in.nvt.dens_0.0100 ├── in.nvt.dens_0.0150 ├── in.nvt.dens_0.0200 ├── in.nvt.dens_0.0250 ├── in.nvt.dens_0.0300 ├── in.nvt.dens_0.0350 ├── in.nvt.dens_0.0400 ├── in.nvt.dens_0.0450 ├── in.nvt.dens_0.0500 ├── in.nvt.dens_0.1000 ├── in.nvt.dens_0.1500 ├── in.nvt.dens_0.2000 ├── in.nvt.dens_0.2500 ├── in.nvt.dens_0.3000 ├── in.nvt.dens_0.3500 ├── in.nvt.dens_0.4000 ├── in.nvt.dens_0.4500 ├── in.nvt.dens_0.5000 ├── in.nvt.dens_0.5500 ├── in.nvt.dens_0.6000 ├── in.nvt.dens_0.6500 ├── in.nvt.dens_0.7000 ├── in.nvt.dens_0.7500 ├── in.nvt.dens_0.8000 ├── in.nvt.dens_0.8500 ├── in.nvt.dens_0.9000 ├── in.nvt.dens_0.9500 └── in.nvt.dens_1.0000 ├── README.md ├── SPCE_example ├── example.sh └── in.spce ├── SPCE_initial_cfgs ├── spce_N1500_config.dens_0.01kgm3.lammps ├── spce_N1500_config.dens_0.05kgm3.lammps ├── spce_N1500_config.dens_0.1kgm3.lammps ├── spce_N1500_config.dens_0.5kgm3.lammps ├── spce_N1500_config.dens_1000kgm3.lammps ├── spce_N1500_config.dens_1005kgm3.lammps ├── spce_N1500_config.dens_100kgm3.lammps ├── spce_N1500_config.dens_10kgm3.lammps ├── spce_N1500_config.dens_150kgm3.lammps ├── spce_N1500_config.dens_15kgm3.lammps ├── spce_N1500_config.dens_1kgm3.lammps ├── spce_N1500_config.dens_200kgm3.lammps ├── spce_N1500_config.dens_250kgm3.lammps ├── spce_N1500_config.dens_300kgm3.lammps ├── spce_N1500_config.dens_350kgm3.lammps ├── spce_N1500_config.dens_400kgm3.lammps ├── spce_N1500_config.dens_450kgm3.lammps ├── spce_N1500_config.dens_500kgm3.lammps ├── spce_N1500_config.dens_50kgm3.lammps ├── spce_N1500_config.dens_550kgm3.lammps ├── spce_N1500_config.dens_5kgm3.lammps ├── spce_N1500_config.dens_600kgm3.lammps ├── spce_N1500_config.dens_650kgm3.lammps ├── spce_N1500_config.dens_700kgm3.lammps ├── spce_N1500_config.dens_725kgm3.lammps ├── spce_N1500_config.dens_750kgm3.lammps ├── spce_N1500_config.dens_775kgm3.lammps ├── spce_N1500_config.dens_800kgm3.lammps ├── spce_N1500_config.dens_825kgm3.lammps ├── spce_N1500_config.dens_850kgm3.lammps ├── spce_N1500_config.dens_875kgm3.lammps ├── spce_N1500_config.dens_900kgm3.lammps ├── spce_N1500_config.dens_925kgm3.lammps ├── spce_N1500_config.dens_950kgm3.lammps ├── spce_N1500_config.dens_975kgm3.lammps ├── spce_N1500_config.dens_990kgm3.lammps └── spce_N1500_config.dens_995kgm3.lammps ├── SPCE_reference_cfgs ├── metadata.README ├── spce_sample_config_periodic_cubic1.LAMMPS ├── spce_sample_config_periodic_cubic2.LAMMPS ├── spce_sample_config_periodic_cubic3.LAMMPS ├── spce_sample_config_periodic_cubic4.LAMMPS ├── spce_sample_config_periodic_monoclinic2.LAMMPS ├── spce_sample_config_periodic_monoclinic4.LAMMPS ├── spce_sample_config_periodic_triclinic1.LAMMPS └── spce_sample_config_periodic_triclinic3.LAMMPS ├── TraPPECO2_example ├── example.sh └── in.TraPPECO2 ├── TraPPECO2_initial_cfgs ├── TraPPECO2_N1000_config.dens_0.001molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.005molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.01molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.05molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.1molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_0.75molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_1.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_1.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_15.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_16.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_16.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_17.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_17.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_18.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_18.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_19.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_19.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_2.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_20.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_20.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_21.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_21.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_22.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_22.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_23.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_23.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_24.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_24.5molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_3.0molL.cfg.lammps ├── TraPPECO2_N1000_config.dens_4.0molL.cfg.lammps └── TraPPECO2_N1000_config.dens_5.0molL.cfg.lammps ├── TraPPEN2_example ├── example.sh └── in.TraPPEN2 ├── TraPPEN2_initial_cfgs ├── TraPPEN2_N1000_config.dens_0.001molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.005molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.01molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.025molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.02molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.05molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.1molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.2molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_0.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_1.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_1.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_2.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_2.1molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_2.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_21.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_22.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_22.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_22.623molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_23.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_23.5molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_26.1molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_26.4molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_26.7molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_27.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_27.3molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_28.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_28.2molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_28.4molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_28.6molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_28.8molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_3.0molL.cfg.lammps ├── TraPPEN2_N1000_config.dens_3.2molL.cfg.lammps └── TraPPEN2_N1000_config.dens_31.4molL.cfg.lammps ├── analysis └── block_analysis.py └── run_scripts ├── LJ.NVT.generaterestart ├── LJ.NVT.startfromrestart ├── SPCE.NVT ├── SPCE.initial_energy ├── SPCE.noncubic.initial_energy ├── TraPPECO2.NVT └── TraPPEN2.NVT /LJ_example/NVT.startfromrestart: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dwsideriusNIST/LAMMPS_Examples/HEAD/LJ_example/NVT.startfromrestart 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