AMBER Archive (2008)

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

From: Grange Hermitage (ghermitage_at_gmail.com)
Date: Sun Jul 13 2008 - 20:06:33 CDT

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.


  • application/octet-stream attachment: chp3.mol2
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