Hi,
'lastframe' is only supported by cpptraj.
-Dan
On Fri, Jul 27, 2012 at 10:01 AM, Marek Maly <marek.maly.ujep.cz> wrote:
> Hello all,
>
> it seems that ptraj in Amber12 ignores (is not able to process) trajin
> parameter "lastframe"
> at least in my case :))
>
> This warning:
>
> "WARNING in getArgumentInteger(): Scanning integer argument failed"
>
> suggests that ptraj expects some number instead the keyword "lastframe"
> although in AmberTools12 manual is e.g. written:
>
> --------------------------------------------
> To explicitly select only the last frame, specify the lastframe keyword:
>
> trajin Test1.crd lastframe
> ----------------------------------------
>
> So ???
>
> Any comments welcomed !
>
> Best wishes,
>
> Marek
>
>
> Problem definition:
>
>
> #1 My ptraj input file (prod_REIMAGED.mdcrd is in netcdf format and the
> box is octahedric)
> -------------------------------------------------------------------------------------------
> trajin prod_REIMAGED.mdcrd lastframe
>
> radial WATER.RDF 0.5 5.0
> :WAT :CEN.N1
> -------------------------------------------------------------------------------------------
>
>
>
>
>
> #2 Relevant part of of the ptraj info output
> ---------------------------------------------------------------------------------------------
> Setting box to be an exact truncated octahedron, angle is 109.471221
>
> PTRAJ: Processing input from "STDIN" ...
>
> PTRAJ: trajin prod_REIMAGED.mdcrd lastframe
> Checking coordinates: prod_REIMAGED.mdcrd
> NETCDF file:
>
> WARNING in getArgumentInteger(): Scanning integer argument failed
>
> PTRAJ: radial WATER.RDF 0.5 5.0
> :WAT :CEN.N1
> Mask [:WAT] represents 88143 atoms
> Mask [:CEN.N1] represents 1 atoms
> [No output trajectory specified (trajout)]
> prod_REIMAGED.mdcrd: 200 frames.
>
> PTRAJ: Successfully read the input file.
> Coordinate processing will occur on 200 frames.
> Summary of I/O and actions follows:
>
> INPUT COORDINATE FILES
> File (prod_REIMAGED.mdcrd) is a NetCDF AMBER trajectory with box info
> with 200 sets
>
> NO OUTPUT COORDINATE FILE WAS SPECIFIED
>
> ACTIONS
> 1> RADIAL DISTRIBUTION FUNCTION: Output to WATER.RDF
> spacing is 0.500
> maximum is 5.000
> [This implies 10 bins]
> density is 0.033
> RDF will bin all solute-mask to solvent-mask distances
> Solvent atom selection is :382-29762
> Solute atom selection is :1.N1
> -----------------------------------------------------------------------------------------------------
>
>
> --
> Tato zpráva byla vytvořena převratným poštovním klientem Opery:
> http://www.opera.com/mail/
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Jul 27 2012 - 10:00:02 PDT
