GROMACS version: 2021.5
Outcome: I am trying to achieve: Adding S-C bond parameters to the charmmfeb2021 forcefield to simulate a ligand in the gas-phase.
Issue: Unable to simply add a ‘parameter’.itp file into the .top file to do this.
*Topology file is below: *
#include “charmm36-feb2021.ff/forcefield.itp”
; additional params for the molecule
#include “lig1.prm”
#include “charmm36-feb2021.ff/tip3p.itp”
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
; Include topology for ions
#include “charmm36-feb2021.ff/ions.itp”
#include “sulf_param.itp”
#include “lig1.itp”
[ system ]
; Name
mol
[ molecules ]
; Compound #mols
LIG1 1
#include “sulf_param.itp” include parameters for the S-C bond in this format:
[ atoms ]
; nr type resnr res atom cgnr charge mass
[ bondtypes ]
; i j func b0 kb
The error which keeps coming up is
Last line read:
‘[ bondtypes ]’
Invalid order for directive bondtypes
Question: Any advice on how to fix this? Or even simply, how can I add parameters to a ff?
Thanks in advance