Hi,
I use mm_pbsa to get the binding energy, there are lots of WARNINGs, and the out
put is not good, because the STD is to high.
Is there anybody who can tell me what is wrong.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
=>> Reading files
Reading purp_com.all.out
Reading purp_rec.all.out
Checking CALC
WARNING: Missing PBCAV for PB in 2 -> Taken from 1
WARNING: Missing PBDIS for PB in 2 -> Taken from 1
WARNING: Missing SURF for MS in 2 -> Taken from 1
WARNING: Missing PBCAV for PB in 41 -> Taken from 40
WARNING: Missing PBDIS for PB in 41 -> Taken from 40
WARNING: Missing SURF for MS in 41 -> Taken from 40
WARNING: Missing PBCAV for PB in 81 -> Taken from 80
WARNING: Missing PBDIS for PB in 81 -> Taken from 80
WARNING: Missing SURF for MS in 81 -> Taken from 80
WARNING: Missing PBCAV for PB in 84 -> Taken from 83
WARNING: Missing PBDIS for PB in 84 -> Taken from 83
WARNING: Missing SURF for MS in 84 -> Taken from 83
WARNING: Missing PBCAV for PB in 96 -> Taken from 95
WARNING: Missing PBDIS for PB in 96 -> Taken from 95
WARNING: Missing SURF for MS in 96 -> Taken from 95
Reading purp_lig.all.out
Checking CALC
WARNING: Missing PB for PB in 0 -> Taken from -1
WARNING: Missing PB for PB in 1 -> Taken from 0
WARNING: Missing PB for PB in 2 -> Taken from 1
WARNING: Missing PB for PB in 3 -> Taken from 2
WARNING: Missing PB for PB in 4 -> Taken from 3
WARNING: Missing PB for PB in 5 -> Taken from 4
WARNING: Missing PB for PB in 6 -> Taken from 5
WARNING: Missing PB for PB in 7 -> Taken from 6
WARNING: Missing PB for PB in 8 -> Taken from 7
WARNING: Missing PB for PB in 9 -> Taken from 8
WARNING: Missing PB for PB in 10 -> Taken from 9
WARNING: Missing PB for PB in 11 -> Taken from 10
WARNING: Missing PB for PB in 12 -> Taken from 11
WARNING: Missing PB for PB in 13 -> Taken from 12
WARNING: Missing PB for PB in 14 -> Taken from 13
WARNING: Missing PB for PB in 15 -> Taken from 14
WARNING: Missing PB for PB in 16 -> Taken from 15
WARNING: Missing PB for PB in 17 -> Taken from 16
WARNING: Missing PB for PB in 18 -> Taken from 17
WARNING: Missing PB for PB in 19 -> Taken from 18
WARNING: Missing PB for PB in 20 -> Taken from 19
WARNING: Missing PB for PB in 21 -> Taken from 20
WARNING: Missing PB for PB in 22 -> Taken from 21
WARNING: Missing PB for PB in 23 -> Taken from 22
WARNING: Missing PB for PB in 24 -> Taken from 23
WARNING: Missing PB for PB in 25 -> Taken from 24
WARNING: Missing PB for PB in 26 -> Taken from 25
WARNING: Missing PB for PB in 27 -> Taken from 26
WARNING: Missing PB for PB in 28 -> Taken from 27
WARNING: Missing PB for PB in 29 -> Taken from 28
WARNING: Missing PB for PB in 30 -> Taken from 29
WARNING: Missing PB for PB in 31 -> Taken from 30
WARNING: Missing PB for PB in 32 -> Taken from 31
WARNING: Missing PB for PB in 33 -> Taken from 32
WARNING: Missing PB for PB in 34 -> Taken from 33
WARNING: Missing PB for PB in 35 -> Taken from 34
WARNING: Missing PB for PB in 36 -> Taken from 35
WARNING: Missing PB for PB in 37 -> Taken from 36
WARNING: Missing PB for PB in 38 -> Taken from 37
WARNING: Missing PB for PB in 39 -> Taken from 38
WARNING: Missing PB for PB in 40 -> Taken from 39
WARNING: Missing PB for PB in 41 -> Taken from 40
WARNING: Missing PB for PB in 42 -> Taken from 41
WARNING: Missing PB for PB in 43 -> Taken from 42
WARNING: Missing PB for PB in 44 -> Taken from 43
WARNING: Missing PB for PB in 45 -> Taken from 44
WARNING: Missing PB for PB in 46 -> Taken from 45
WARNING: Missing PB for PB in 47 -> Taken from 46
WARNING: Missing PB for PB in 48 -> Taken from 47
WARNING: Missing PB for PB in 49 -> Taken from 48
WARNING: Missing PB for PB in 50 -> Taken from 49
WARNING: Missing PB for PB in 51 -> Taken from 50
WARNING: Missing PB for PB in 52 -> Taken from 51
WARNING: Missing PB for PB in 53 -> Taken from 52
WARNING: Missing PB for PB in 54 -> Taken from 53
WARNING: Missing PB for PB in 55 -> Taken from 54
WARNING: Missing PB for PB in 56 -> Taken from 55
WARNING: Missing PB for PB in 57 -> Taken from 56
WARNING: Missing PB for PB in 58 -> Taken from 57
WARNING: Missing PB for PB in 59 -> Taken from 58
WARNING: Missing PB for PB in 60 -> Taken from 59
WARNING: Missing PB for PB in 61 -> Taken from 60
WARNING: Missing PB for PB in 62 -> Taken from 61
WARNING: Missing PB for PB in 63 -> Taken from 62
WARNING: Missing PB for PB in 64 -> Taken from 63
WARNING: Missing PB for PB in 65 -> Taken from 64
WARNING: Missing PB for PB in 66 -> Taken from 65
WARNING: Missing PB for PB in 67 -> Taken from 66
WARNING: Missing PB for PB in 68 -> Taken from 67
WARNING: Missing PB for PB in 69 -> Taken from 68
WARNING: Missing PB for PB in 70 -> Taken from 69
WARNING: Missing PB for PB in 71 -> Taken from 70
WARNING: Missing PB for PB in 72 -> Taken from 71
WARNING: Missing PB for PB in 73 -> Taken from 72
WARNING: Missing PB for PB in 74 -> Taken from 73
WARNING: Missing PB for PB in 75 -> Taken from 74
WARNING: Missing PB for PB in 76 -> Taken from 75
WARNING: Missing PB for PB in 77 -> Taken from 76
WARNING: Missing PB for PB in 78 -> Taken from 77
WARNING: Missing PB for PB in 79 -> Taken from 78
WARNING: Missing PB for PB in 80 -> Taken from 79
WARNING: Missing PB for PB in 81 -> Taken from 80
WARNING: Missing PB for PB in 82 -> Taken from 81
WARNING: Missing PB for PB in 83 -> Taken from 82
WARNING: Missing PB for PB in 84 -> Taken from 83
WARNING: Missing PB for PB in 85 -> Taken from 84
WARNING: Missing PB for PB in 86 -> Taken from 85
WARNING: Missing PB for PB in 87 -> Taken from 86
WARNING: Missing PB for PB in 88 -> Taken from 87
WARNING: Missing PB for PB in 89 -> Taken from 88
WARNING: Missing PB for PB in 90 -> Taken from 89
WARNING: Missing PB for PB in 91 -> Taken from 90
WARNING: Missing PB for PB in 92 -> Taken from 91
WARNING: Missing PB for PB in 93 -> Taken from 92
WARNING: Missing PB for PB in 94 -> Taken from 93
WARNING: Missing PB for PB in 95 -> Taken from 94
WARNING: Missing PB for PB in 96 -> Taken from 95
WARNING: Missing PB for PB in 97 -> Taken from 96
WARNING: Missing PB for PB in 98 -> Taken from 97
WARNING: Missing PB for PB in 99 -> Taken from 98
WARNING: Missing PB for PB in 100 -> Taken from 99
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Received on Wed Dec 27 2006 - 06:07:39 PST
