Dear all,
when I run mm_pbsa.pl to calculate the stability of a protein/ligand
system, I found mdinfo looks like:
BOND = 2573.8846 ANGLE = 7059.6739 DIHED = 8399.9910
VDWAALS = -7332.9080 EEL = -65871.6796 EGB = nan
1-4 VDW = 3154.7355 1-4 EEL = 37661.6334 RESTRAINT = 0.0000
corrected reaction field energy: 0.0000 kt
corrected reaction field energy: -17849.06 kt
surface area = 32697.632
Can anybody let me know what caused EGB = nan??? I was able to go
through mm_pbsa.pl and everything seems OK.
Thanks in advance!!
--Jianwen
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Received on Mon May 17 2004 - 16:53:00 PDT
