[gmx-users] CG and constraints

[Milan Melichercik]

I want to make emergy minimalisation by conjugate gradient, but grompp
complains, it cannot be used any constraints. But I don't use them - as you
can see in my .mdp file

cpp = /lib/cpp
define = -DFLEXIBLE
constraints = none
integrator = cg
dt = 0.002 ; ps
nsteps = 10000
nstlist = 10
ns_type  = grid
nstcgsteep = 100
;
; Energy minimizing stuff
;
emtol  = 1.0
emstep = 0.1
epsilon_r = 1

so what is wrong? thanks

Milan