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Kurt A. O'Hearn
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simulation_name water.6.notab ! output files will carry this name + their specific extension
ensemble_type 0 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT 6: berendsen NVT
nsteps 100 ! number of simulation steps
dt 0.25 ! time step in fs
Kurt A. O'Hearn
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reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
Kurt A. O'Hearn
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nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
Kurt A. O'Hearn
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qeq_solver_type 2 ! method used to solve charge equilibration phase (QEq)
qeq_solver_q_err 1e-6 ! relative residual norm threshold used in solver
pre_comp_type 2 ! method used to compute QEq preconditioner, if applicable
pre_comp_refactor 100 ! nsteps to recompute preconditioner
pre_comp_droptol 0.0 ! threshold tolerance for dropping values in preconditioner computation, if applicable
pre_comp_sweeps 3 ! sweeps to compute preconditioner (ILU_PAR/ICHOL_PAR)
pre_app_jacobi_iters 50 ! number of Jacobi iterations used for applying QEq precondition, if applicable
temp_init 0.0 ! desired initial temperature of the simulated system
temp_final 300.0 ! desired final temperature of the simulated system
t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
Kurt A. O'Hearn
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t_rate -100.0 ! in K
Kurt A. O'Hearn
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pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
p_mass 5000.00 ! in fs, pressure inertia parameter
compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
Kurt A. O'Hearn
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geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
write_freq 0 ! write trajectory after so many steps
Kurt A. O'Hearn
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traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
traj_title WATER_NVT ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
Kurt A. O'Hearn
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molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
dipole_anal 0 ! 1: calculate a electric dipole moment of the system
freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms