GROMACS version:
GROMACS modification: Yes/No
I am trying run a simulation for a glycoprotein in a mixture solvent including water and ionic liquide, using parameters from swissparam.
I modified the topol.top file generated by pdb2gmx and added the following statement, before all other lines referring to the protein or ions :
#include “ligand.itp”
and that worked and I can run simulation in water without any problem.
But, about the .itp file of co-solvent, I tried different places such as after and before lines referring to the protein or ions and water,and every time after
gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
I countered identical error:
Fatal error:
Syntax error - File C10.itp, line 7
Last line read:
'[ atomtypes ] ’
Invalid order for directive atomtypes
can you advice me how resolve this issue? or send an example of topol.top file?