[gmx-users] problem in energy minimisation
pawan.chinari at gmail.com
Sat Apr 25 06:29:05 CEST 2009
On Fri, Apr 24, 2009 at 4:13 PM, nitu sharma <sharmanitu35 at gmail.com> wrote:
> 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?
its because of clashes between the protein and the lipid molecules.....
> Thanks a lot
> Nitu Sharma
> Structural biology lab
> School of life Sciences
> Jawaherlal Nehru University
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