topology files in CHARMM format

[nagesh]

Hi all,

I am trying to use CP2k for performing some MD & QM/MM calculations on
Nafion membranes. I do have force field parameters from previous
classical MD calculations on nafion in DLPOLY. The idea is use those
MD equilibrated structures as input for QM/MM calc.

I did find out that CP2K supports only CHARMM/AMBER/GROMACS force
field parameter and atom types but not DLPOLY.

Could anyone please let me know, how can I generate the necessary
topology files from my DLPOLY stuff.
I am attaching one of the PDB and force field files that I have
(nafch3.pdb, FIELD in the files section).

Thank you,

Nagesh

[Teodoro Laino]

Hi nagesh,

either you find on the web some good guy that provided a script to
convert DL_POLY FIELD file into .psf and .pot or you do it yourself: I
had a quick look at the FIELD structure and it's just a matter of
re-organizing the information present.
At the moment, given the limited request, there is no intention from my
side to support FIELD files: of course contributors are more than
welcome (i.e. if you want to implement it in CP2K I will be happy to
support you).

Regards,
Teo