Hi all, I ran energy minimization (em) step, (protein-CNT in water) by these conditions: title = Minimization integrator = steep emtol = 1000.0 emstep = 0.01 nsteps = 150000 energygrps = Protein CNT nstlist = 1 ns_type = grid rlist = 1.0 coulombtype = PME rcoulomb = 1.0 rvdw = 1.0 pbc = xyz
but when it recieves to 40000 step (nearly), it gives error: Step= 125, Dmax= 7.8e-06 nm, Epot= -1.79432e+07 Fmax= 8.35837e+04, atom= 10656 Step= 129, Dmax= 1.2e-06 nm, Epot= -1.79432e+07 Fmax= 8.35979e+04, atom= 10656 Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 1000 Double precision normally gives you higher accuracy. writing lowest energy coordinates. Back Off! I just backed up em2.gro to ./#em2.gro.1# Steepest Descents converged to machine precision in 130 steps, but did not reach the requested Fmax < 1000. Potential Energy = -1.7943236e+07 Maximum force = 8.3583656e+04 on atom 10656 Norm of force = 2.1333945e+03 then I ran my system with emtol=10 , but the error repeated too. then I ran it by double-precision , but was not successful too. 1- I changed fmax value only in .mdp file, is it correct? or I should change any parameter in topology file? 2- is the nsteps too much ?and problem is long time?what is its problem? please guide me tnx Niki -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
