Hi GROMACS users, i am in the midst of simulating a protein in water. I have modified a residue in my pdb file at position 182, using amber and then acpype.py. But after running the energy minimization step,using em.mdp file generated from acpype , following error comes.
Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 5000 Step= 17, Dmax= 1.5e-06 nm, Epot= 9.89827e+17 Fmax= inf, atom= 2700 Stepsize 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. writing lowest energy coordinates. Steepest Descents converged to machine precision in 18 steps, but did not reach the requested Fmax < 1000. Potential Energy = 9.8982703e+17 Maximum force = inf on atom 2700 Norm of force = 1.7474532e+19 The mdp file is attached. Please help. Madhumita Das
em.mdp
Description: Binary data
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