Dear Gromacs experts, I am running gromacs for the first time, and this is my em.mdp file.
define = -DFLEXIBLE constraints = none integrator = steep dt = 0.01 ; ps ! nstlist = 10 ns_type = grid rlist = 1.0 coulombtype = PME rcoulomb = 1.0 vdwtype = cut-off rvdw = 1.4 fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-5 optimize_fft = yes DispCorr = EnerPres nsteps = 10000 nstenergy = 1000 nstxtcout = 1000 ; ; Energy minimizing stuff ; emtol = 100.0 emstep = 0.01 Unfortunately, when running mdrun, I obtained this "Steepest Descents converged to machine precision in 7559 steps, but did not reach the requested Fmax < 100." Please, can somebody tell me what do I need to change in order for it to run until the requested steps? Also, the RMSD graph obtained does not begins from zero (how can I make it to?) and it does not converge. Thanking you in advance! -- View this message in context: http://gromacs.5086.n6.nabble.com/Steepest-Descents-converged-to-machine-precision-in-7559-steps-but-did-not-reach-the-requested-Fmax--tp5004934.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
