Dear Mark Thank your excellent and patience Reply. it is very useful I Did as you Instruct in Gromacs Mailing List
But when I DO Energy Minimization I have got following error Steepest Descents converged to machine precision in 31 steps, but did not reach the requested Fmax < 1000. Potential Energy = -nan Maximum force = 1.36683186708214e+07 on atom 26 Norm of force = -nan Even I have Adjusted the Various Parameters Namely emtol and emstep still the same thing is repeated -- 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
