[gmx-users] maximum force does not converge

m g dr_m_ganj at yahoo.com
Mon Jul 29 10:18:17 CEST 2019


Dear all, I'm simulating a MOF by UFF force field, but in energy minimization step I gave an error as "Steepest Descents converged to machine precision in 2115 steps, but did not reach the requested Fmax < 1000", although the potential energy was converged. I used SPC/E water for this system. Would you please help me? Is it better I used a water based on UFF itself?Thanks,Ganj


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