how to use leap2fist or to dump PSF

[Yue]

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

[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

[Yue]

Hello Chuong,

Thanks a lot! 

Best,

Yue

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