heating &cntrl imin = 0, nstlim = 50000, irest = 0, ntx = 1, dt = 0.001, nmropt = 1, ntt = 3, gamma_ln=2.0, temp0 = 300.0, tempi = 5.0, tautp = 1.0, ntb = 1, ntc = 1, ntf = 1, ioutfm = 1, iwrap = 1, ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000, ntr = 1, restraint_wt = 100.00, restraintmask='!:WAT & !@H=', icfe = 1, ifsc = 1, clambda = 0.9, scalpha = 0.5, scbeta = 12.0, logdvdl = 0, timask1 = ':L1', timask2 = ':L2', scmask1 = ':L1@C12,C13,N5,O2,O3,H5,H6,H7', scmask2 = ':L2@C12,C13,S1,O2,O3,H5,H6' / &ewald / &wt type='TEMP0', istep1=0, istep2=40000, value1=5, value2=300.0 / &wt type='TEMP0', istep1=40001, istep2=50000, value1=300, value2=300.0 / &wt type = 'END' /