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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