[CP2K:2499] topology files in CHARMM format

Teodoro Laino teodor... at gmail.com
Fri Jan 8 07:19:31 CET 2010


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

nagesh wrote:
> 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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