On Mon, 2014-12-08 at 07:39 -0500, David A Case wrote:
> On Mon, Dec 08, 2014, ROOPALI VERMA wrote:
> >
> > I am trying to create my prmtop and inpcrd file from tleap of amber12 for
> > that i have created leaprc file
> >
> > source leaprc.ff96
>
> My geuss is that the error is in the "source leaprc.ff96" step: this is not a
> recommended ff, and its leaprc file is in the "oldff" directory. Hence, no
> protein libraries were loaded. You should see the following line in your
> output:
>
> Could not open file leaprc.ff96: not found
>
> [Developers: I'm thinking we should make this a fatal error, rather than just
> a warning.]
My personal preference would be to make this fatal when reading from a
script, but *not* if stdin isatty (including if users type "source
<leaprc>" where <leaprc> has an error). I run tleap interactively a
lot, and I would be annoyed if it quit every time I made a typo :).
I think both ParmEd and cpptraj modulate their behavior based on whether
input is coming from a terminal or a file handle (including redirected
stdin) for specifically this reason, so it should be pretty simple to
do.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Dec 08 2014 - 07:00:04 PST
