modify constraints method which # 1 constant const # 2 bonds bond # 3 iterations iter # 4 print pri # 5 tolerance tol # 6 end
This module has not be tested extensively and therefore should be treated as experimental. Modify contraint settings for molecular dynamics. which = none (preset) or shake or rattle. const = equilibrium (preset) or current. bond is the number of bonds to constrain, preset to 0. iter preset to 500. prin preset to 1000. tol preset to 10-5.
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