topology files in CHARMM format
nagesh
nageshid... at gmail.com
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,
Nagesh
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