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 gcq#322: "The Feeling of Power was Intoxicating, Magic" (Frida Hyvonen) -- 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
