AMBER Archive (2009)

Subject: [AMBER] different results for antechamber/mopac for the same input

From: Alan (alanwilter_at_gmail.com)
Date: Wed Jul 15 2009 - 17:05:07 CDT

Hi List,

So I have this small molecule (GNP) with charge = 0.

Running antechamber in my laptop (mac intel) and I got the results
fine, but running on server (athlon linux) and mopac failed.

Below some results from mopac.out. It's the same mopac.in input but in
different computers.

server:
CYCLE: 1 TIME: 21.66 TIME LEFT: 3566.3 GRAD.: 606.672 HEAT:-186.2894
...
 CYCLE: 25 TIME: 4.40 TIME LEFT: 3207.8 GRAD.: 224.514
HEAT:-318.3547 (last cycle)

          """""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCE

laptop:
 CYCLE: 1 TIME: 14.06 TIME LEFT: 3579.4 GRAD.: 604.392 HEAT:-186.3545
...
CYCLE: 25 TIME: 3.89 TIME LEFT: 3436.7 GRAD.: 188.521 HEAT:-232.4176
...
 CYCLE: 28 TIME: 6.24 TIME LEFT: 3410.4 GRAD.: 338.220
HEAT:-271.9949 (last cycle)

 HEAT OF FORMATION IS ESSENTIALLY STATIONARY

Is there any idea for why I might have this different result?

Many thanks in advance,

Alan 

-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber