vvvr - Revision 159: /openmm/waterbox

• ..
• TIP3P-1094-constrained-convergence.pdf
• TIP3P-1288-constrained-convergence.pdf
• TIP3P-1575-constrained-convergence.pdf
• TIP3P-220-constrained-convergence.pdf
• TIP3P-480-constrained-convergence.pdf
• TIP3P-734-constrained-convergence.pdf
• analysis/
• analysis2/
• analysis3/
• analyze_waterbox_multiple.py
• data/
• data.pkl
• data2/
• data3/
• exportfig.m
• generate_main_figure.m
• generate_main_figure2.m
• generate_waterbox.py
• legendtitle.m
• mvapich2-constrained.pbs
• mvapich2-flexible.pbs
• mvapich2.pbs
• nonequilibrium-entropy-enthalpy-vs-timestep.pdf
• nonequilibrium-free-energy-vs-timestep-and-waters-2048.pdf
• nonequilibrium-free-energy-vs-timestep-and-waters-256.pdf
• nonequilibrium-free-energy-vs-timestep-and-waters-512.pdf
• nonequilibrium-free-energy-vs-timestep.pdf
• nonequilibrium-free-energy.pdf
• output
• plot_Fneq_panel.m
• plot_cumulative_pseudowork.m
• plot_enthalpy_entropy.m
• plot_neq_free_energy.m
• plot_neq_free_energy_vs_nwaters.m
• plot_neq_free_energy_vs_timestep.m
• plot_neq_free_energy_vs_timestep_and_nwaters.m
• plot_neq_free_energy_vs_timestep_and_nwaters_logscale.m
• plot_neq_free_energy_vs_timestep_and_nwaters_universal.m
• plot_steadystate_pseudowork.m
• shadow-work.pdf
• steady-state.pdf
• vvvr_analyze_netcdf.py
• vvvr_analyze_steadystate.py
• vvvr_waterbox_steadystate.py
• vvvr_waterbox_steadystate_mpi.py
• vvvr_waterbox_steadystate_mpi_constrained.py
• vvvr_waterbox_steadystate_mpi_flexible.py