Hi All, My edr files don't contain bond energies. Is there any reason apparent in this parameter file?
ntegrator = md nsteps = 1000 dt = 0.002 nstvout = 100 nstlog = 500 nstenergy = 250 nstxtcout = 100 nstxout = 100 energygrps = Protein_LIG constraints = all-bonds nstcomm = 1 ns_type = grid rlist = 1.2 rcoulomb = 1.1 rvdw = 1.0 vdwtype = shift rvdw-switch = 0.9 coulombtype = PME-Switch Tcoupl = v-rescale ;tau_t = 0.1 0.1 tau_t = 0.1 tc-grps = Protein_LIG ref_t = 300 Pcoupl = parrinello-rahman PcOupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 gen_vel = yes lincs-iter = 2 DispCorr = EnerPres optimize_fft = yes gen_seed = 671928
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