On Mon, Jan 7, 2013 at 5:44 AM, marawan hussain <marawanhussain.yahoo.com>wrote:
> Hi Jason,
> Thanks a lot for your answer.
> I tried to use other machine that has a correct installation although i
> have a very limited quota on it just to see how the QM/MM binding energy
> goes on.
> I want to use the dispersion corrected AM1 "AM1-D*" option via the
> -make-mdins and the -use-mdins- regime..I'm noticing that once the new job
> starts it deletes the input files and give an error unless i quickly recopy
> the inputs again to the working directory, i tried the "keep_files=2"
> command but it didn't work..Could you please advice..
>
I cannot reproduce this behavior. Are you renaming the mdin files?
Another possibility is that a different command (hidden or not) in your
PBS script or environment is purging these files.
Try automating the procedure with a single PBS script running both
MMPBSA.py commands (with -make-mdins and -use-mdins), using "sed" to modify
the intermediate input file automagically.
In the meantime, I will add AM1-D* as an allowable value for the qm_type
variable.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jan 07 2013 - 04:00:04 PST
