[gmx-users] Group Protein_LIG referenced in the .mdp file was not found in the index file.:Protein-Ligand MD
Nikhil Maroli
scinikhil at gmail.com
Thu Oct 29 11:45:42 CET 2015
Dear All,
i am following protein-Ligand tutorial for my protein and ligand .
when i run grompp i got this error
Group Protein_LIG 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.
in my index file contain LIG entry and in nvt.mdp also
should i change index entry to something else?or my .mdp file?
i tried by changing to Non-protein or others but it didnt work
my topol.top contain these informations
[ molecules ]
; Compound #mols
Protein_chain_A 1
LIG 1
SOL 18612
NA 6
this is the .mdp entry
; Temperature coupling
tcoupl = V-rescale ; modified Berendsen thermostat
*tc-grps = Protein_LIG Water_and_ions * ; 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
thanks
--
Ragards,
Nikhil Maroli
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