[gmx-users] steepest descent problem
hugo at acd.ufrj.br
Wed Dec 5 18:44:49 CET 2001
I'm trying to perform a steepest descent minimization in a solvated protein. I
received the following message:
Tolerance = 1500
Step = 0, Dmax = 1.00e-05 nm, Epot = -1.95525e+05 Fmax = 2.00254e+03
Step = 2, Dmax = 5.00e-06 nm, Epot = -1.95526e+05 Fmax = 2.11981e+03
Step = 5, Dmax = 1.50e-06 nm, Epot = -1.95523e+05 Fmax = 3.15159e+03
Stepsize too small Converged to machine precision,
but not to the requested precision (1500)
You might need to increase your constraint accuracy
writing lowest energy coordinates.
Maximum force: 2.11981e+03
STEEPEST DESCENTS did not converge in 6 steps
Potential Energy = -1.95526e+05
This message appear in several conditions, using and not using all heavy atoms
fixed, hbonds constraint. I'm using a emstep of 0.00001 nm.
What it is? There is any way to solv it?
Thanks in advance for any help,
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