Dear gromacs users, I am doing energy minimization of a neat urea system. When I set emtol = 10 the following result is obtained : Steepest Descents converged to machine precision in 33995 steps, but did not reach the requested Fmax < 10. Potential Energy = 6.7910172e+04 Maximum force = 7.8070724e+01 on atom 353 Norm of force = 3.1714432e+00 and average energy is Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential 72421.6 2500 14229.1 -16147.4 (kJ/mol) And when I set emtol=100 the following result is obtained : Steepest Descents converged to Fmax < 100 in 12573 steps Potential Energy = 7.1502609e+04 Maximum force = 8.5925835e+01 on atom 2713 Norm of force = 5.0333209e+00 and average energy is Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential 77654.4 3600 22408.3 -22901.6 (kJ/mol) In both cases the energy is well converged but not less than zero. Does only convergence of potential energy (not negative) guarantee the completion of EM process ? If so then what emtol value should I use ? Any help will be highly appreciated. Thanks for your time. Best regards Dhrubajyoti Maji -- Gromacs Users mailing list
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