I’m trying to minimize the energy of a simulation box with acetonitrile. I obtained the .pdb file and by using gmx pdb2gmx I obtained a topology file (CHARMM 36-jul2020 force field is used). When I proceed to run the gmx grompp, I get an error:
Syntax error - File cmap.itp, line 4
Last line read:
‘[ cmaptypes ]’
Invalid order for directive cmaptypes
I’ve tried to separate the topology file with the force field file and the molecule information file, each in a separated .itp file:
[ system ]
[ molecules ]
; Compound mols
I still get the same error. And when I’ve shifted any of the parts the error is the same but changing the directives.
Can anyone help me out? Any kind of suggestion on how to fix it will be very appreciated.