<br>Hi GROMACS users,<br><br> 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.<br>
<br>Steepest Descents:<br> Tolerance (Fmax) = 1.00000e+03<br> Number of steps = 5000<br>Step= 17, Dmax= 1.5e-06 nm, Epot= 9.89827e+17 Fmax= inf, atom= 2700<br>Stepsize too small, or no change in energy.<br>
Converged to machine precision,<br>but not to the requested precision Fmax < 1000<br><br>Double precision normally gives you higher accuracy.<br><br>writing lowest energy coordinates.<br><br>Steepest Descents converged to machine precision in 18 steps,<br>
but did not reach the requested Fmax < 1000.<br>Potential Energy = 9.8982703e+17<br>Maximum force = inf on atom 2700<br>Norm of force = 1.7474532e+19<br> The mdp file is attached.<br><br> Please help.<br>
Madhumita Das<br><br>