Dear Amber users,
Output of mm_pbsa.log:
Processing MM GAS
Doing 1 MM ELE
Doing 1 MM VDW
No values for MM_VDW existing -> Skipping
Processing MM INT
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Doing 1 MM BOND
Doing 1 MM ANGLE
Doing 1 MM DIHED
Processing MM VDW
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Doing 1 MM VDWNB
Doing 1 MM VDW14
Processing GB GBTOT
Doing 1 GB GBSOL
No values for GB_GBSOL existing -> Skipping
..........
What does these warnings mean?
No values for MM_VDW existing -> Skipping
No values for GB_GBSOL existing -> Skipping
and in my previous e-mail the rmsd is very big
# MEAN STD
# =======================
ELE -11.64 2.64
VDW -47.10 1.67
INT 0.71 0.48
GAS -58.03 2.81
PBSUR -4.62 0.07
PBCAL -555.26 284.58
PBSOL -559.88 284.55
PBELE -566.90 286.01
PBTOT -617.91 285.92
GBSUR -6.65 0.10
GB 30.25 2.95
GBSOL 23.60 3.00
GBELE 18.60 1.13
GBTOT -34.43 1.69
Dose that mean it has not been the equivalent state?
Thanks in advance!
Xiao He
hx.itcc.nju.edu.cn
2004-09-25
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Received on Sat Sep 25 2004 - 10:53:00 PDT
