On Fri, Apr 24, 2009 at 4:13 PM, nitu sharma <sharmanit...@gmail.com> wrote:
> Dear Mark > > After doing second step of inflategro i.e compression step when I > did the enery minimisation with nstep-10000 in parameter file it > terminated after 1547 steps and written that - > Converged to machine precision, > but not to the requested precision Fmax < 2000 > > Double precision normally gives you higher accuracy. > > writing lowest energy coordinates. > > Steepest Descents converged to machine precision in 1547 steps, > but did not reach the requested Fmax < 2000. > Potential Energy = 6.2109662e+05 > Maximum force = 2.1254887e+04 on atom 6781 > Norm of force = 7.1093488e+02 > > Can u suggest me probable solution of this problem .I am unable to > understand why this problem comes? its because of clashes between the protein and the lipid molecules..... > > > Thanks a lot > Nitu Sharma > Structural biology lab > School of life Sciences > Jawaherlal Nehru University > > _______________________________________________ > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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