[gmx-users] mdrun help!
A.Kukol at warwick.ac.uk
Mon Feb 2 10:57:00 CET 2004
This is perfectly normal, the energy minimisation worked fine. The molecule has been energy minimised up to the available precision of your computer.
To avoid this message you could increase the requested precision, although this is not necessary.
>>> ankurgup at iitk.ac.in 02/02/2004 23:06:14 >>>
Dear Gromacs Users,
I am doing the simulation of protein 1qhk in water and after running the
mdrun command(with Number of steps, nsteps = 10000 in .mdp file) it is
showing the following text in .log file.
"Stepsixe too small(6.24632e-07 nm)Converged to machine precision,but not to
the requested precision(2000)
Steepest Descents did not converge in 212 steps
Potential Energy = -5.11298e+05
Maximum force: 4.76636e+05"
Please suggest me what should I do?
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