[gmx-users] basic question about code
Nuno R. L. Ferreira
nunolf at ci.uc.pt
Tue Nov 11 23:02:01 CET 2003
> Steepest Descents did not converge in 663 steps
> Potential Energy = 1.05729e+06
> Maximum force: 3.07947e+04"
As David said, something wrong with your system, probably the starting
structure of the protein. Is it a pdb constructed, or downloaded from a
PDB web pool?
Try to EM in vacuo and see what it happens.
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