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15 lines
914 B
15 lines
914 B
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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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