[gmx-users] Sanjay (Re: Energy minimization problem)
sanjay_chby at yahoo.com
Sun May 10 21:33:38 CEST 2015
HI, I am running membrane protein dynamics. After energy minimization i am getting the following error. I am not getting how to rectify it. Energy is minimized in fewer steps. Without proper minimization i cant proceed to next step of NVT run. Here is the error: Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 50000Step= 14, Dmax= 1.2e-06 nm, Epot= 3.71240e+18 Fmax= inf, atom= 842Stepsize too small, or no change in energy.Converged to machine precision,but not to the requested precision Fmax < 1000
Double precision normally gives you higher accuracy.You might need to increase your constraint accuracy, or turnoff constraints alltogether (set constraints = none in mdp file)
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 15 steps,but did not reach the requested Fmax < 1000.Potential Energy = 3.7124040e+18Maximum force = inf on atom 842Norm of force = inf
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