Emil run as restart from some normal MD calc &cntrl ntx = 5, irest = 1, ntb = 0, igb = 8, gbsa = 1, cut = 20, ntr = 0, ntc = 1, !Flexible hydrogens ntf = 1, ! ntt = 2, vrand = 200, !randomise velocities temp0 = 300.0, ig = _SEED_, nstlim = 200000, dt = 0.001, !Small timestep ntpr = 500, ntwx = 500, ntwr = 10000, nmropt = 1, !turn on restraints emil_do_calc = 1, !do emil / &emil_cntrl emil_logfile = "emil._SYS_._LAMBDA_.log", emil_paramfile = "emilParameters._SYS_._LAMBDA_.in", emil_model_outfile = "emil._SYS_._LAMBDA_.saveWells.dat" / &wt type='END' / !need this line DISANG=_RESTRAINTS_FILE_ END