[EMAIL PROTECTED] wrote: > Dear staff: > When I do the energy minimization of my system contain a protein, an ATP > and water molecules using mdrun, it stopped at 15 steps, and return > following messeges: > > > Steepest Descents: > Tolerance (Fmax) = 1.00000e+00 > Number of steps = 2000 > Step= 0, Dmax= 1.0e-02 nm, Epot= -3.24259e+05 Fmax= 3.22275e+04, > atom= 1264 > Step= 14, Dmax= 1.2e-06 nm, Epot= nan Fmax= 2.96890e+04, > atom= 1262 > Stepsize too small, or no change in energy. > Converged to machine precision, > but not to the requested precision Fmax < 1 > > Double precision normally gives you higher accuracy. > You might need to increase your constraint accuracy, or turn > off constraints alltogether (set constraints = none in mdp file) > > writing lowest energy coordinates. > > Steepest Descents converged to machine precision in 15 steps, > but did not reach the requested Fmax < 1. > Potential Energy = -3.2425944e+05 > Maximum force = 3.2227543e+04 on atom 1264 > Norm of force = nan > > > what's wrong with it?
Probably your topology is broken. Minimize your components independently and see which of them is broken. Mark _______________________________________________ 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
