On 10/16/17 5:19 AM, Khadija Amine wrote:
Dear Gromacs users, I'm simulation a double chain protein-ligand complex using Amber force field. I have written parameters and generated the topology. The energy minimization of the complex gives me the following error: *Energy minimization has stopped, but the forces have not converged to the* *requested precision Fmax < 1000 (which may not be possible for your system).* *It stopped because the algorithm tried to make a new step whose size was too* *small, or there was no change in the energy since last step. Either way, we* *regard the minimization as converged to within the available machine* *precision, given your starting configuration and EM parameters* *Double precision normally gives you higher accuracy, but this is often not* *needed for preparing to run molecular dynamics.* *You might need to increase your constraint accuracy, or turn* *off constraints altogether (set constraints = none in mdp file)* Could you please tell me what is the issue and provide some suggestions
http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision -Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
