[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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