GROMACS version: 5.1.5
GROMACS modification: No
Here post your question : How to fix the error of no such moleculetype UREA.
I am trying to set up a system of GB1 protein in a solvent box containing urea and water and for this I followed the mixed solvent manual of GROMACS. I have completed upto the adding urea and water molecules part successfully but when I am running the adding ions part of the simulation after modifying the topology file by adding the urea.itp file and the molecules directive, the following error pops up:
No such moleculetype UREA
The modifications in the topology file:
; Include water topology
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
; Include topology for ions
:Include topology for urea
[ system ]
IMMUNOGLOBULIN G-BINDING PROTEIN G in water
[ molecules ]
; Compound #mols
In the gro file the molecule name for urea is also written as UREA.
Please help me how to fix this error.
Thanks and regards,