[CP2K:3958] how to use leap2fist or to dump PSF

[Yue]

Hello Chuong,

Thanks a lot! 

Best,
Yue


On Aug 1, 2012, at 11:55 PM, Chuong wrote:

> 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
> 
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