[gmx-users] error in grompp run

[reisingere at rostlab.informatik.tu-muenchen.de]

Hi,
I want to do a MD simulation in vacuum. So first I wanted to prepare the
files for that with "grompp".
But there I got the error that
"With GBSA implicit solvent, rgbradii must be equal to rlist"

But the 2 values are the same in my .mdp file. Can you please show me
where the failure is?


define          = -DPOSRES
integrator          =  md
emtol = 1000.0
emstep         = 0.01
nsteps              =  50000
nstlist             =  1
ns_type             =  simple
rgbradii            = 0
rlist               =  0
coulombtype         =  cutoff
vdwtype             =  cutoff
rcoulomb            =  0
rvdw                =  0
pbc                 =  no
epsilon_rf          =  0

implicit_solvent    = GBSA
gb_algorithm        = HCT
gb_epsilon_solvent  = 78.3

nstxout             = 1
nstfout             = 1
nstvout             = 1
nstxtcout           = 1
nstlog              = 1



Thank you,
Eva