GROMACS modification: No
I would like to apply the Lysozyme in Water tutorial from Lysozyme in Water to my own system (TFSI diluted in diglyme).
I have for both systems the results from LigParGen, the top file being different.
I can put the box around the salt and solvate it successfully. On the contrary, when using gmx grompp, I get:
Syntax error - File TFSI.top, line 6
Last line read:
‘[ atomtypes ]’
Invalid order for directive atomtypes
What is the system expected to find here?
Comparing to the results from the tutorial it might be this:
; Include forcefield parameters
[ moleculetype ]
; Name nrexcl
Could anyone give me a hint here?