I am running a hybrid qm/mm calculation with TCl-chemshell for a protein using the turbomole code for the qm region and the dl-poly for the mm region employing the CHARMM force field. However after running the job, I am facing the following error.
"param_add_parm: problem processing forcefield record - periodic torsion END i-j-k-l
trap
ChemShell exiting code 1
the following objects are still declared:
*dl-find.coo fragment 3 main molecule 1
*dl-find.energy matrix 2 main Scratch energies for dl-find interface
*dl-find.gradient matrix 2 main Scratch gradient for dl-find interface
- charmm.c fragment 1 main molecule 1
hybrid.conn fragment 2 main molecule 1
*hybrid.turbomole.coords fragment 1 main molecule 7
hybrid.turbomole.ener matrix 1 main unnamed
hybrid.turbomole.grad matrix 1 main unnamed
hybrid.turbomole.iscg matrix 1 main unnamed
*hybrid.dl_poly.coords fragment 1 main molecule 8
hybrid.dl_poly.ener matrix 1 main unnamed
hybrid.dl_poly.grad matrix 1 main unnamed
writing persistent objects to disk…
done"
Can anybody help me in solving this error?
With regards,
Anagh