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
---------------------------------
Nuovo Yahoo! Messenger E' molto pił divertente: Audibles, Avatar, Webcam, Giochi, Rubrica… Scaricalo ora!
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Mar 01 2005 - 08:53:00 PST
