Hello, gmx-users,I tried to energy minimize a lipidbilayer consisting of 32 lipids(16 up and 16 down) with two water layers(428 up and 428 down). my em.mdp is like this:
title = cpp = /lib/cpp include = define = -DFLEXIBLE constraints = none ;h-bonds lincs_iter = 4 ; RUN CONTROL PARAMETERS = integrator = l-bfgs tinit = 0 dt = 0.2 ; ps nsteps = 6000 nstxtcout = 100 ; pos to xtc file nstlist = 5 ns_type = grid rlist = 0.7 coulombtype = PME rcoulomb = 0.7 vdw-type = Cut-off rvdw = 0.7 fourierspacing = 0.095 ; default to 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-5 optimize_fft = yes ; ENERGY MINIMIZATION OPTIONS = emtol = 0.00001 ; default to 100 emstep = 0.5 ; default to 0.01 nstcgsteep = 1000 The em is done using double-precision gromacs program,and the out put is like this: Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 1e-05 writing lowest energy coordinates. Low-Memory BFGS Minimizer converged to machine precision in 7 steps, but did not reach the requested Fmax < 1e-05. Potential Energy = 1.25811048952284e+15 Maximum force = 5.23956606456297e+17 on atom 483 Norm of force = 6.77707038974525e+15 How can I prevent it from converging to machine precision? Is there any method to change the standard of machine precision? Any suggestion will be appreciated , thanks a lot. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
