[gmx-users] problem in energy minimisation

nitu sharma sharmanitu35 at gmail.com
Fri Apr 24 12:43:00 CEST 2009

Dear Mark

        After doing second step of inflategro  i.e compression step  when I
did the enery minimisation  with nstep-10000 in parameter file  it
terminated after 1547 steps and written that -
Converged to machine precision,
but not to the requested precision Fmax < 2000

Double precision normally gives you higher accuracy.

writing lowest energy coordinates.

Steepest Descents converged to machine precision in 1547 steps,
but did not reach the requested Fmax < 2000.
Potential Energy  =  6.2109662e+05
Maximum force     =  2.1254887e+04 on atom 6781
Norm of force     =  7.1093488e+02

Can u suggest me probable solution of this problem .I am unable to
understand why this problem comes?

Thanks a lot
Nitu Sharma
Structural biology lab
School of life Sciences
Jawaherlal Nehru University
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