Dear Justin, Can you please tell me, how I can solve this problem?? If I will change the coordinate of atom 15461, will it help me? But you know, I did this step changing the position of drug molecule and I got same error.
On Tue, Nov 5, 2013 at 5:44 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 11/5/13 6:28 AM, Kalyanashis Jana wrote: > >> Hi, >> Whenever I am trying to do position retrained MD run, It has been >> stopped >> at middle of the MD run. I have given the following error. Can you please >> suggest me something to resolve this error? >> Energy minimization has stopped, but the forces havenot converged to the >> requested precision Fmax < 100 (whichmay not be possible for your system). >> It >> stoppedbecause the algorithm tried to make a new step whose sizewas too >> small, or there was no change in the energy sincelast step. Either way, we >> regard the minimization asconverged to within the available machine >> precision,given your starting configuration and EM parameters. >> >> Double precision normally gives you higher accuracy, butthis is often not >> needed for preparing to run moleculardynamics. >> >> writing lowest energy coordinates. >> >> Steepest Descents converged to machine precision in 20514 steps, >> but did not reach the requested Fmax < 100. >> Potential Energy = -9.9811250e+06 >> Maximum force = 6.1228135e+03 on atom 15461 >> Norm of force = 1.4393512e+01 >> >> > Visualize the output, specifically near atom 15461. The forces there are > too high and cannot be resolved further. Any attempt to use these > coordinates for dynamics will probably lead to a crash. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > > -- > 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 > -- Kalyanashis Jana email: kalyan.chem...@gmail.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
