DD TIP3 solvated with Na+ counterions; initial minimization of solvent and ions with dsCGCGAATTCGCG fixed; BSC, JC & ions08 parameters; SHAKE off. &cntrl imin = 1, maxcyc = 1000, ncyc = 500, ntb = 1, ntr = 1, cut = 10 / Hold the DNA fixed 500.0 RES 1 24 END END