[gmx-users] mdrun help!

Ankur ankurgup at iitk.ac.in
Mon Feb 2 10:35:01 CET 2004

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?

Ankur Gupta

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