I should have included some output Step= 32, Dmax= 2.4e-06 nm, Epot= -1.03223e+05 Fmax= 3.87326e+06, atom= 25439 Step= 33, Dmax= 1.2e-06 nm, Epot= -1.03222e+05 Fmax= 3.87334e+06, atom= 25439 Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 10
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 34 steps, but did not reach the requested Fmax < 10. Potential Energy = -1.4354568e+06 Maximum force = 6.9535597e+10 on atom 25439 Norm of force = 4.5592896e+08 More details here. http://www.hydrogenathome.org/result.php?resultid=1291344 On Thu, Mar 12, 2009 at 10:59 AM, Jack Shultz <[email protected]> wrote: > Hi, > > I think that my minimization are not running long enough. I've been > following the parameters in tutorials but it seems like they all die > at 34 steps > > I've been using these tutorials > https://extras.csc.fi/chem/courses/gmx2007/tutorial1/tutorial1.pdf > http://md.chem.rug.nl/education/mdcourse/MDpract.html > > Its been the same case for me regardless to whether I use Windows or > Linux platforms. Are there settings I can use to make the simulation > minimize longer or is this case where I need to have double precision > version? > > -- > Jack > > http://www.facebook.com/home.php#/profile.php?id=832713248 > http://hydrogenathome.org > -- Jack http://www.facebook.com/home.php#/profile.php?id=832713248 http://hydrogenathome.org _______________________________________________ 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
