[gmx-users] mdp file

[Mark Abraham]

leila karami wrote:
> dear Mark
> 
> thanks for your attention. is this mdp file true for energy minimization 
> (100 steps by steepest descent and 100 steps by/ conjugate gradient/)?
> 
> define                =  -DFLEX_SPC
> constraints         =  none
> *integrator          =  steep
> nsteps               =  100
> integrator          =  cg
> nsteps               =  100*
> emtol                 =  2000
> emstep              =  0.01
> nstcomm           =  1
> ns_type             =  grid
> rlist                   =  1
> rcoulomb           =  1.0
> rvdw                 =  1.0
> Tcoupl              =  no
> Pcoupl              =  no
> gen_vel             =  no

No - you should have tried it to see what you got. grompp probably gives 
an error because you cannot define integrator twice. You need to have 
two mdp files and do a pair of (grompp - mdrun) operations.

Mark