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16 lines
914 B
16 lines
914 B
2 years ago
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integrator = steep ; Algorithm (steep = steepest descent minimization)
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emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
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emstep = 0.01 ; Minimization step size
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nsteps = 50000 ; Maximum number of (minimization) steps to perform
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; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
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nstlist = 5 ; Frequency to update the neighbor list and long range forces
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ns_type = grid ; Method to determine neighbor list (simple, grid)
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coulombtype = PME ; Treatment of long range electrostatic interactions
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rcoulomb = 0.9613990804113833 ; Short-range electrostatic cut-off
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rvdw = 0.9613990804113833 ; Short-range Van der Waals cut-off
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pbc = xyz ; Periodic Boundary Conditions in all 3 dimensions
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;define = -DFLEXIBLE
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