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38 lines
1.4 KiB
38 lines
1.4 KiB
2 years ago
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title = NVE Production
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; Run parameters
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integrator = md ; leap-frog integrator
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nsteps = 10000 ;
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dt = 0.0005 ; in ps
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; Output control
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nstxout = 500 ; save coordinates every 1.0 ps
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nstvout = 500 ; save velocities every 1.0 ps
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nstenergy = 500 ; save energies every 1.0 ps
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nstlog = 500 ; update log file every 1.0 ps
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; Bond parameters
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continuation = yes ; if no => first dynamics run
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; Neighborsearching
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cutoff-scheme = Verlet
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ns_type = grid ; search neighboring grid cells
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nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme
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rcoulomb = 0.7113990804113833 ; short-range electrostatic cutoff (in nm)
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rvdw = 0.7113990804113833 ; short-range van der Waals cutoff (in nm)
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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 ; modified Berendsen thermostat
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; Pressure coupling is off in NVE simulation
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pcoupl = no ; Pressure coupling on in NPT
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; Periodic boundary conditions
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pbc = xyz ; 3-D PBC
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; Dispersion correction
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DispCorr = EnerPres ; account for cut-off vdW scheme
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; Velocity generation
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gen_vel = no ; Velocity generation is off
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