equilibration step2 and production md &cntrl imin = 0, irest = 1, ntx = 5, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 8, ntr = 1, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 500000, dt = 0.002, ntpr = 500, ntwx = 500, ntwr = 1000 / Hold the 15~20A shell fixed part01 1.0 RES 1 35 END ......(other 13 restrained parts) Hold the 15~20A shell fixed part15 1.0 RES 312 320 END END