[gmx-users] Regarding Fatal error

Kamal Chaudhary kamalchaudhary.bioinfo at gmail.com
Wed Oct 5 20:30:29 CEST 2016


Dear All,

when i run grompp i got this error

gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tp


Fatal error:
Group Protein referenced in the .mdp file was not found in the index file.
Group names must match either [moleculetype] names or custom index group
names, in which case you must supply an index file to the '-n' option
of grompp.

my topol.top contain these informations

[ molecules ]
; Compound        #mols
DNA_chain_E         1
SOL         5564
CL               8

and this is the nvt.mdp entry

; Temperature coupling is on
tcoupl        = V-rescale                ; modified Berendsen thermostat
tc-grps        = Protein Non-Protein    ; two coupling groups - more
accurate
tau_t        = 0.1      0.1           ; time constant, in ps
ref_t        = 300       300           ; reference temperature, one for
each group, in K
; Pressure coupling is off
pcoupl        = no         ; no pressure coupling in NVT
; Periodic boundary conditions
pbc        = xyz            ; 3-D PBC
; Dispersion correction
DispCorr    = EnerPres    ; account for cut-off vdW scheme
; Velocity generation
gen_vel        = yes        ; assign velocities from Maxwell distribution
gen_temp    = 300        ; temperature for Maxwell distribution
gen_seed    = -1        ; generate a random seed


-- 
Thanks &  regards,
-------------------------------------
Kamal Kumar Chaudhary,
Research scholar
IIIT-Allahabad


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