Quoting s lal badshah <[EMAIL PROTECTED]>: > Dear experts, > Hi! I minimized the system and gies 10,000 nsteps, but the output is: > > Steepest Descents converged to machine precision in 15 steps, > but did not reach the requested Fmax < 1000. > Potential Energy = -1.9742134e+21 > Maximum force = 4.1648520e+06 on atom 1934 > Norm of force = 5.6557945e+06 > > What other method I should adopt? or what type of correction I should do ? so > that minimization is complete. As before I also did this minimization and > then in equilibration it gives faults to me. I read the errors gromacs pages > from net but didn't reached to any conclusion. What are the other methods of > minimization? Is it creat any problem for me in equilibration? > Your guidance will be highly appreciated.
There is nothing wrong with this minimization output. The process completed and left you with a negative potential energy, which is what you're after. What might be more useful is a better description of what you are doing and the "faults" that you are getting during equilibration. What is in your system? What force field are you using? What is in your .mdp file? Providing this type of information will help us to help you. -Justin > Regards, > Lal badshah. > > Send instant messages to your online friends http://uk.messenger.yahoo.com ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] 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
