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36 lines
1.8 KiB
36 lines
1.8 KiB
2 years ago
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define = -DFLEXIBLE
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integrator = md ; leap-frog integrator
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nsteps = 1000 ; 1 * 500000 = 50 ps
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dt = 0.001 ; 0.5 fs
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nstxout = 100 ; save coordinates every 1.0 ps
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nstenergy = 100 ; save energies every 1.0 ps
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nstlog = 100 ; update log file every 1.0 ps
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; Bond parameters
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continuation = no ; first dynamics run
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constraint_algorithm = lincs ; holonomic constraints
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constraints = h-bonds ; bonds involving H are constrained
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lincs_iter = 1 ; accuracy of LINCS
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lincs_order = 4 ; also related to accuracy
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; Nonbonded settings
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cutoff-scheme = Verlet ; Buffered neighbor searching
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ns_type = grid ; search neighboring grid cells
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nstlist = 10 ; 20 fs, largely irrelevant with Verlet
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rcoulomb = 0.9613990804113833 ; short-range electrostatic cutoff (in nm)
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rvdw = 0.9613990804113833 ; short-range van der Waals cutoff (in nm)
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DispCorr = EnerPres ; account for cut-off vdW scheme
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; Electrostatics
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coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics
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pme_order = 4 ; cubic interpolation
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fourierspacing = 0.16 ; grid spacing for FFT
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; Temperature coupling is off
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tcoupl = no ; no temperature coupling in NVE
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; Pressure coupling is off
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pcoupl = no ; no pressure coupling in NVE
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; Periodic boundary conditions
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pbc = xyz ; 3-D PBC
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; Velocity generation
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gen_vel = no ; Velocity generation is off
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