AMBER Archive (2005)

Subject: AMBER: NaNQ

From: ilaria massarelli (ilariama_at_yahoo.it)
Date: Tue Mar 01 2005 - 02:45:10 CST

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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