29 lines
1.9 KiB
Plaintext
29 lines
1.9 KiB
Plaintext
mini_nstep = 5000 # Number of steps for minimization
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mini_Tol = 100.0 # Minimization energy tolerance
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gen_vel = yes # Generate initial velocities
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gen_temp = 303.15 # Temperature for generating initial velocities (K)
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nstep = 125000 # Number of steps to run
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dt = 0.001 # Time-step (ps)
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nstout = 1000 # Writing output frequency (steps)
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nstdcd = 5000 # Writing coordinates trajectory frequency (steps)
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coulomb = PME # Electrostatic cut-off method
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ewald_Tol = 0.0005 # Ewald error tolerance
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vdw = Force-switch # vdW cut-off method
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r_on = 1.0 # Switch-on distance (nm)
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r_off = 1.2 # Switch-off distance (nm)
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temp = 303.15 # Temperature (K)
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fric_coeff = 1 # Friction coefficient for Langevin dynamics
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pcouple = no # Turn on/off pressure coupling
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cons = HBonds # Constraints method
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rest = yes # Turn on/off restraints
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fc_bb = 400.0 # Positional restraint force constant for protein backbone (kJ/mol/nm^2)
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fc_sc = 40.0 # Positional restraint force constant for protein side-chain (kJ/mol/nm^2)
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