Minnale, Please do read the following:
http://wiki.gromacs.org/index.php/Errors This one's in there. Tsjerk On Mon, Jun 30, 2008 at 11:26 AM, minnale <[EMAIL PROTECTED]> wrote: > > Hi all, > 1) I have embedded protein into popcbilayer > 2) Energy minimisation > 3) Later added ions by using genion, > 4) When I am trying to run minimisation its showing following sentences > > Stepsize too small, or no change in energy. > Converged to machine precision, > but not to the requested precision Fmax < 100 > > 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 49 steps, > but did not reach the requested Fmax < 100. > Potential Energy = -2.1825061e+05 > Maximum force = 4.3672461e+03 on atom 7008 > Norm of force = 5.5597691e+04 > > > my .mdp file is > cpp = /usr/bin/cpp > define = -DFLEX_SPC > constraints = none > integrator = steep > nsteps = 500 > ; > ; Energy minimizing stuff > ; > emtol = 100 > emstep = 0.01 > nstcomm = 1.0 > ns_type = grid > rlist = 1.0 > rcoulomb = 1.0 > rvdw = 1.0 > > When I run minimisation before adding ions it ran fine but later not why? > I have searched about solve this problem in archives list and I understood > that this not an error. Can I proceed further simulations > Any comments will be appreciated. > > Thanks in advance. > > > > > > _______________________________________________ > 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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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
