[gmx-users] problem in energy minimisation
sharmanitu35 at gmail.com
Fri Apr 24 12:43:00 CEST 2009
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
Structural biology lab
School of life Sciences
Jawaherlal Nehru University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users