topology files in CHARMM format

nagesh nageshid... at
Fri Jan 8 03:06:25 UTC 2010

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,


More information about the CP2K-user mailing list