Re: [gmx-users] a problem in the energy minimization

[EMAIL PROTECTED] wrote: > Dear staff: > When I do the energy minimization of my system contain a protein, an ATP > and water molecules using mdrun, it stopped at 15 steps, and return > following messeges: > > > Steepest Descents: >Tolerance (Fmax) = 1.0e+00 >Number of steps=

[gmx-users] a problem in the energy minimization

Dear staff:When I do the energy minimization of my system contain a protein, an ATP and water molecules using mdrun, it stopped at 15 steps, and return following messeges:Steepest Descents:   Tolerance (Fmax)   =  1.0e+00   Number of steps    = 2000Step=    0, Dmax= 1.0e-02 nm, Epot= -3