Sir, That's what I want to know how u found out that the P.E. is ok and then what about the PE graph ?? Does it has to be some what parallel to x-axis in case of every minimized structure as in my case its not parallel to x-axis , rather its getting down towards the x-axis.. ... generally for a miminized structure how it should be ?? ... I again carried out the minimzation with emtol = 1000 and the values of PE and max force are
Steepest Descents converged to Fmax < 1000 in 826 steps Potential Energy = -7.1715738e+05 Maximum force = 9.6300812e+02 on atom 1669 Norm of force = 2.0939770e+01 ---------------------- Correct me if I am wrong ... If the Fmax < Emtol , it means that the structure is minimized ?? One more thing I want to know .. since we are changing the topol file also while minimzation then the repitition of minimization again would lead to any drastic changes to the topology or not .. as in my case I first did with emtol = 2000 and then with emtol = 1000 ?? --- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : monu46...@yahoo.com
-- 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
