; ; EM input altalanos ; cpp = /lib/cpp define = -DFLEX_SPC constraints = none integrator = steep dt = 0.002 nsteps = 250000 nstlist = 10 ns_type = grid rlist = 0.9 coulombtype = PME rcoulomb = 0.9 rvdw = 0.9 fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-5 optimize_fft = yes ; ; Energy minimizing stuff ; emtol = 100 emstep = 0.05