AMBER: NaNQ

From: ilaria massarelli <ilariama.yahoo.it>
Date: Tue, 1 Mar 2005 09:45:10 +0100 (CET)

Good morning,
I had some problems with sander. In some runs of MD of a protein-ligand complex I obtained the label -NaNQ and a lot of ******** for several terms during the sander run. I report here an example. This is a fragment of a 15 ps equilibration at 300 K performed after an heating of 5 ps from 0 to 300K.
 
NSTEP = 14500 TIME(PS) = 19.500 TEMP(K) =********* PRESS = 0.0
 Etot = -NaNQ EKtot = ************ EPtot = -NaNQ
 BOND = 734.0641 ANGLE = 1856.5024 DIHED = 2728.0707
 1-4 NB = 924.8968 1-4 EEL = 13059.3943 VDWAALS = -2205.6991
 EELEC = -17879.4424 EGB = -NaNQ RESTRAINT = ************
 ESURF = 51.0843
 EAMBER (non-restraint) = -NaNQ

What do they mean? And how can I solve this problem?
 
thank you
Ilaria Massarelli


                                
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Received on Tue Mar 01 2005 - 08:53:00 PST
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