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