AMBER: AmberTools1.1 (and 1.0) antechamber endless loop

From: Grange Hermitage <ghermitage.gmail.com>
Date: Mon, 14 Jul 2008 10:36:33 +0930

Hi,

I am getting an endless loop with AmberTools1.1 and 1.0 installations on
different machines. I have tested this out to 1 hour elapsed time.
However, with AnteChamber-1.27, the command completes and does so in 8
minutes.

The command is:

antechamber -fi mol2 -fo prepi -i chp3.mol2 -o chp3.prepin -j 5 -c bcc -s 2

The chp3.mol2 is attached.

Perhaps one of the developers could execute this in their AmberTools
environment to see what result they get there.

I have a tgz of the directory used for the run, and will send if anyone
wants to see that.

Is a different means of reporting a possible bug recommended?

Thanks,
   Grange.



-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu

Received on Wed Jul 16 2008 - 06:07:12 PDT
Custom Search