Hello,<div><br></div><div>I've recently been having trouble with my simulations blowing up. Specifically,</div><div><br></div><div style>"This usually means your system is exploding,</div><div style>if not, you should increase table-extension in your mdp file</div>
<div style>or with user tables increase the table size" <br></div><div style><br></div><div><span style>for a few interactions, with each of them approaching inf.</span></div><div><span style><br></span></div><div>Can anyone find anything glaringly wrong with my .mdp?</div>
<div><br></div><div>Thanks,</div><div>Alex Seling</div><div><br></div><div><div>title = Minimization of alpha-synuclein</div><div>cpp = /lib/cpp -traditional</div><div>define = -DFLEXIBLE</div><div>integrator = sd</div><div>
constraints = none </div><div>tinit = 0</div><div>dt = 0.001</div><div>nsteps = 1000000</div><div>emtol = 0.00001 </div><div>emstep = 0.1 </div><div>nstcgsteep = 1000</div><div>bd-fric = 0</div><div>nstlog = 50</div><div>
nstenergy = 1 </div><div>gen_temp = 273</div><div>gb_epsilon_solvent = 78.3</div><div>implicit_solvent = GBSA</div><div>gb_algorithm = Still</div><div>nstcomm = 10</div><div>xtc_precision = 1000</div><div>gen_vel = yes</div>
<div>nstxtcout = 0</div><div>nstxout = 100</div><div>pbc = no</div><div>energygrps = system</div><div>nstfout = 0</div><div>nstvout = 0</div><div>niter = 20</div><div>nstlist = 10</div></div>