AMBER Archive (2004)

Subject: AMBER: antechamber, mopac RESTART

From: opitz_at_che.udel.edu
Date: Sun Oct 03 2004 - 13:41:24 CDT

('binary' encoding is not supported, stored as-is) Dear Amber community,

I am using Amber 7, with mopac 5.09.
When running antechamber (antechabmer -i x.pdb -fi pdb -o x.prepin -fo
prepi -c bcc -s 2) the calculation stops with the warning "Unable to find
mopac charges in ANTECHAMBER_MUL.OUT". When checking the
ANTECHAMBER_MUL.OUT file, it says the following at the end of the file:

CYCLE: 6 TIME 2097.0 TIME LEFT: 3000.0 GRAD.: ******* HEAT: -948.0921
          THERE IS NOT ENOUGHT TIME FOR ANOTHER CYCLE
                        NOW GOING TO FINAL

-----TIME UP-------

-THE CALCULATION IS BEING DUMPED TO DISK
 RESTART IT USING THE MAGIC WORD RESTART

There are some instructions on how to restart a mopac file for mopac, but
how do I do that when it is part of an antechamber run? The time
requested for the mopac run is T=9999.0 and that seems to be the max t
possible for the system.
Can anybody please tell me how I would be able to run the mopac run to
completion so that antechabmer can finish?

Best Regards,

Armin

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu