umbrella sampling of the torsion angle C-C-O3'-H 500000 production md @ 0.001ps, constant pressure, at 310K for 500ps, 9 cut, no constr. &cntrl ntx = 5, irest = 1, ntpr = 100, ntwx = 500, ntwr = 500, ntf = 2, ntb = 2, cut = 9.0, nstlim = 500000, nscm = 500, dt = 0.001, temp0 = 310.0, tempi = 310.0, ntt = 1, tautp = 4.0, ntp = 1, ntc = 2, nmropt=1, / &wt type=DUMPFREQ, istep1=10 / &wt type=END / DISANG=chi.RST DUMPAVE=chi_vs_t_MD