from MMTK import * from MMTK.Proteins import Protein from MMTK.ForceFields import Amber94ForceField from MMTK.Minimization import SteepestDescentMinimizer from MMTK.Minimization import ConjugateGradientMinimizer from MMTK.Trajectory import TrajectoryOutput, StandardLogOutput from MMTK.Visualization import view #universeの設定 universe = InfiniteUniverse(Amber94ForceField()) #分子の読み込み universe.protein = Protein('bala1') #EM1 print "SteepestDescent" minimizer1 = SteepestDescentMinimizer(universe, actions = [StandardLogOutput(50)]) minimizer1(steps = 200) #EM2 print "\nConjugateGradient" minimizer2 = ConjugateGradientMinimizer(universe, actions = [StandardLogOutput(50)]) minimizer2(steps = 100) #表示 view(universe)