[gmx-users] can not do Conjugate Gradients with constraints?

[leafyoung81-group at yahoo.com]

--- ÎâÏÔ»Ô <nanyu101 at sina.com> wrote:

> Dear gmx-users,
> 
>     I just do the simulation with the cationic dummy
> atom method for my zinc enzyme. When I optimize my
> system with steep method, the running is ok. But
> when I do the optimization with cg method without
> any constraint in the mdp file, the error still
> exit?
> Would you give me some advices?
> the mdp file was listed here.
> ----------------------------------
> title               =  try toxin
> cpp                 =  /lib/cpp
> define              =  -DFLEX_SPC 
> constraints         =  none
> integrator          =  cg
> dt                  =  0.002
> nsteps              =  2000
> nstlist             =  5
> ns_type             =  grid
> pbc                 =  xyz
> rlist               =  0.9
> 
> --------------------------
> 
> the error of grompp was listed here.
> ----------------------------------
> processing coordinates...
> double-checking input for internal consistency...
> ERROR: can not do Conjugate Gradients with
> constraints (36264)
Are you sure that you don't have constraints in the
topology?
Btw, steep could be just enough for minimization.
Proceed to equilibration.
> There was 1 warning
> Fatal error: There was 1 error
> 
> -------------------
> 
> Thank you
> nanyu
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