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umbrella_equil_pull.inp
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umbrella_equil_pull.inp
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nstep = 50000000 # Total Number of steps to run
dt = 0.004 # Time-step (ps)
pull_step = 20000000 # Number of steps to run equilibration pulling, i.e start pulling at start_pull and finish pulling at end_pull.
reporting_interval = 2500 # how many time steps between outputting the pulling coordinate.
start_pull = START_PULL_SEED # equilibrium distance of the pulling
end_pull = END_PULL_SEED #
pulling_group1 = 11278, 11292, 11302, 11324, 11334, 11344, 11355, 11369, 11386
pulling_group2 = 7065, 7079, 7089, 7111, 7121, 7131, 7142, 7156, 7173
pull_strength = 4000
pulling_out_file = equil_pulling.txt
nstout = 1000 # Writing output frequency (steps)
nstdcd = 25000 # Writing coordinates trajectory frequency (steps)
coulomb = PME # Electrostatic cut-off method
ewald_Tol = 0.0005 # Ewald error tolerance
vdw = CutoffPeriodic # vdW cut-off method
lj_lrc = yes
r_off = 0.9 # Switch-off distance (nm)
temp = 310 # Temperature (K)
fric_coeff = 1 # Friction coefficient for Langevin dynamics
pcouple = yes # Turn on/off pressure coupling
p_ref = 1.0 # Pressure (Pref or Pxx, Pyy, Pzz; bar)
p_type = isotropic # MonteCarloBarostat type
p_freq = 100 # Pressure coupling frequency (steps)
cons = HBonds # Constraints method
rest = no # Turn on/off restraints