Sorry, another thing:
would it be easy for you not to cut dataset names? For example,
dihedral 012_4ZB-011_34V-phi :12.C1 :11.O3 :11.C3 :11.H3 out dihedrals.dat
will yield '012_4ZB-011_' in the output column of the dihedrals.dat. Of
course I will be able to compress my information to make it fit in this
fixed width, but fixed-width fields are so 1990... :-) And I'd love to
keep my scheme...
Cheers,
Jan-Philip
On 08/09/2013 12:05 PM, Jan-Philip Gehrcke wrote:
> Hello,
>
> FWIW, just two minor comments regarding cpptraj:
>
> - I am surprised that the order of arguments specified on the command
> line matters. Currently, cpptraj -i inputfile -p prmtopfile is different
> from cpptraj -p prmtopfile -i inputfile.
>
> - In the AmberTools 13 manual in the cpptraj noxcol example
> 'datafile noxcol phipsi.dat' should be 'datafile phipsi.dat noxcol'.
>
> Thanks and cheers,
>
> Jan-Philip
>
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Received on Fri Aug 09 2013 - 04:00:02 PDT
