[gmx-users] maximum force does not converge

[Justin Lemkul]

On 7/29/19 3:24 AM, m g wrote:
> 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

What water model do people use when applying UFF? What happens if you 
minimize without water? Perhaps you have a more fundamental topology 
problem.

-Justin

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Justin A. Lemkul, Ph.D.
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