[gmx-users] error while running Energy minimisatio mdrun
btsanty at gmail.com
Fri Apr 14 12:50:12 CEST 2006
today also i faced the same problem while running energy minimisation
the error is
Reading file 6/out6.tpr, VERSION 3.3 (single precision)
Tolerance (Fmax) = 1.00000e+03
Number of steps = 500
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.
You might need to increase your constraint accuracy, or turn
off constraints alltogether (set constraints = none in mdp file)
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 40 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -7.5853375e+06
Maximum force = 1.5037954e+03 on atom 13171
Norm of force = 3.1627979e+04
how can i overcome this problem.Can anyone help me
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