how to use leap2fist or to dump PSF

[Chuong]

Hello,

You can dump psf file and pdb file with the command DUMP_PSF
http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PSF.html
and DUMP_PDB
http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PDB.html

I think this should work:
    &TOPOLOGY
      CONN_FILE_NAME INT.top
      CONNECTIVITY AMBER
      COORD_FILE_NAME ./INT.crd
      COORDINATE CRD
      &DUMP_PSF
      Filename ./INT.psf
      &END DUMP_PSF 
      &DUMP_PDB
      Filename ./INT.pdb
      &END DUMP_PDB   
    &END TOPOLOGY

I used a fake run with
&GLOBAL
  RUN_TYPE ENERGY
  PRINT_LEVEL DEBUG
&END GLOBAL
just to get the psf and pdb.

Yours,

Chuong

Le jeudi 2 août 2012 01:48:51 UTC+2, Yue a écrit :
>
> Hello,
>
> I'm trying to get a PSF file from AMBER topology file and PDB file in 
> order to use 'MOLNAME' keyword in CONSTRAINT section for ease. Can anyone 
> tell me which keyword I should put into the input file to have CP2K 
> generate a PSF file? Or can anyone tell me how to use leap2fist? Thank you!
>
> Best,
> Yue
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120801/b3a76353/attachment.htm>