[gmx-users] Sanjay (Re: Energy minimization problem)

[sanjay choubey]

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