Brief Update: Amber 11 And AmberTools 1.5 In Ubuntu 12.04 LTS

This post is a brief update to a much longer and more involved discussion of Amber 11 and AmberTools installation in Ubuntu 10.04 LTS (Lucid Lynx) (as the changes are minor and the parallelization setup remains largely the same). You can find this more involved discussion at www.somewhereville.com/?p=1422.

Long/Short – the installation under Ubuntu 12.04 LTS (Precise Pangolin) is not much different and goes without hitch provided you keep your locations organized. NOTE 1: I’ve not a copy of Amber12, so cannot speak for any changes to its installation procedure. NOTE 2: This install assumes 32-bit only.

Updated Procedure

If you tried installing all of the build software from the 10.04 LTS post, you’ll receive errors like the following (as usual, I include error messages for those who are searching against error messages)…

user@machine:~$ sudo apt-get install build-essential cmake doxygen freeglut3-dev g++-multilib gcc-multilib gettext gnuplot ia32-libs lib32asound2 lib32gcc1 lib32gcc1-dbg lib32gfortran3 lib32gomp1 lib32mudflap0 lib32ncurses5 lib32nss-mdns lib32z1 libavdevice52 libc6-dev-i386 libc6-i386 libfreeimage-dev libglew1.5-dev libopenal1 libopenexr-dev libpng12-dev libqt4-dev libssl-dev libstdc++6-4.3-dbg libstdc++6-4.3-dev libstdc++6-4.3-doc libxi-dev libxml-simple-perl libxmu-dev mercurial nfs-common nfs-kernel-server portmap python2.6-dev rpm ssh

Errors…

Reading package lists... Done
Building dependency tree       
Reading state information... Done
Note, selecting 'rpcbind' instead of 'portmap'
Package libc6-i386 is not available, but is referred to by another package.
This may mean that the package is missing, has been obsoleted, or
is only available from another source
However the following packages replace it:
  libc6

Package libstdc++6-4.3-dbg is not available, but is referred to by another package.
This may mean that the package is missing, has been obsoleted, or
is only available from another source

Package libstdc++6-4.3-doc is not available, but is referred to by another package.
This may mean that the package is missing, has been obsoleted, or
is only available from another source

...

Package lib32nss-mdns is not available, but is referred to by another package.
This may mean that the package is missing, has been obsoleted, or
is only available from another source

E: Package 'ia32-libs' has no installation candidate
E: Package 'lib32asound2' has no installation candidate
E: Package 'lib32gcc1' has no installation candidate
E: Package 'lib32gcc1-dbg' has no installation candidate
E: Package 'lib32gfortran3' has no installation candidate
E: Package 'lib32gomp1' has no installation candidate
E: Package 'lib32mudflap0' has no installation candidate
E: Package 'lib32ncurses5' has no installation candidate
E: Package 'lib32nss-mdns' has no installation candidate
E: Package 'lib32z1' has no installation candidate
E: Unable to locate package libavdevice52
E: Package 'libc6-dev-i386' has no installation candidate
E: Package 'libc6-i386' has no installation candidate
E: Package 'libstdc++6-4.3-dbg' has no installation candidate
E: Package 'libstdc++6-4.3-dev' has no installation candidate
E: Package 'libstdc++6-4.3-doc' has no installation candidate
E: Unable to locate package python2.6-dev
E: Couldn't find any package by regex 'python2.6-dev'

The actual install list is smaller than above (reproduced below) to install the necessary additionals to the base 12.04 LTS install. The procedure begins with an aptitude install, update, and upgrade (perform or do not perform as you like).

administrator@ChemistryLab:~$ sudo apt-get install aptitude
administrator@ChemistryLab:~$ sudo aptitude update
administrator@ChemistryLab:~$ sudo aptitude upgrade
administrator@ChemistryLab:~$ sudo apt-get install build-essential cmake doxygen freeglut3-dev g++-multilib gcc-multilib gettext gnuplot ia32-libs bison csh flex fort77 g++ gcc gfortran libbz2-dev libnetcdf-dev libopenmpi-dev libxext-dev libxt-dev openmpi-bin patch tcsh xorg-dev zlib1g-dev fftw-dev 

Amber11 and AmberTools 1.5 Install Specifics

Those used to sudo’ing everything will run into a compile complication with Amber11 as the $AMBERHOME assignment is not carried over into the make serial step:

make[1]: Entering directory `/opt/amber11/AmberTools/src/mmpbsa_py'
/bin/bash setup.sh
AMBERHOME is not set.  Assuming it is /opt/amber11
 Using AmberTools' python
Error importing MMPBSA python modules! MMPBSA.py will not work.
make[1]: *** [install] Error 1
make[1]: Leaving directory `/opt/amber11/AmberTools/src/mmpbsa_py'
make: *** [serial] Error 2

This is an avoidable annoyance by simply building in your $HOME directory and copying the resulting ~/amber11 folder to your desired location (and setting $PATH statements accordingly).

AmberTools 1.5 Install

Procedure is as found in the previous post (I am assuming that the files are sitting in your $HOME (cd ~/) fold…

tar xjf AmberTools-1.5.tar.bz2
cd amber11/
echo "export AMBERHOME=$PWD" >> ~/.bashrc
echo "export PATH=$PATH:$AMBERHOME/bin" >> ~/.bashrc
source ~/.bashrc
wget http://ambermd.org/bugfixes/AmberTools/1.5/bugfix.all
patch -p0 < bugfix.all
rm bugfix.all
cd AmberTools/src/
./configure gnu
make install

The Amber11 install is made slightly different than the previous instruction set by the download of the bugfix.all.tar.bz2 file and the different run of apply_bugfix.x. For a serial install...

tar xfj Amber11.tar.bz2
cd ~/
wget http://ambermd.org/bugfixes/11.0/bugfix.all.tar.bz2
wget http://ambermd.org/bugfixes/11.0/apply_bugfix.x
chmod +x ./apply_bugfix.x
./apply_bugfix.x bugfix.all.tar.bz2

You’ll get a few CUDA-specific errors during the bugfix. I skipped the last two patches as I’m not compiling a CUDA-specific version.

cd AmberTools/src/
./configure gnu
cd $AMBERHOME
./AT15_Amber11.py
cd src/
make serial

With this completed, move the amber11 folder to /opt (or wherever), modify your .bashrc, and run the tests.

cd ~/
sudo mv amber11 /opt
nano .bashrc

Place the following into the .bashrc file

export AMBERHOME=/opt/amber11

And run the tests…

cd /opt/amber11/test/
make -f Makefile

Sanger (And Illumina 1.3+ (And Solexa)) Phred Score (Q) ASCII Glyph Base Error Conversion Tables

Given the importance of the use of these scores both in FASTQ and MAQ (for MAQ (for me), specifically using alignment quality scores from Illumina sequencing runs to monitor run and sample quality), I was a bit surprised to not find some complete work-up of the meanings, the scores, the glyphs coordinated to the scores, and the encoding interpretations of these scores in one location. The two (three) tables shown here hopefully provide a meaningful summary.

I should qualify that much of the background for this page was taken from four key places. First is the wikipedia entry for FASTQ. Second is the wikipedia entry for Phred quality score. Third is the Rosetta Stone of Phred Score interpretation in the form of the open access article: P. J. A. Cock, C. J. Fields, N. Goto, M. L. Heuer and P. M. Rice, “The Sanger FASTQ file format for sequences with quality scores, and the Solexa/Illumina FASTQ variants.” Nucleic Acids Research, 2010, Vol. 38, No. 6, 1767-1771 doi:10.1093/nar/gkp1137. Fourth is seqanswers.com in various forms.

(Sanger) Phred Quality Scores

I refer you to the two wikipedia articles on FASTQ and Phred Quality Scores for historical content (and for a brief discussion of the processing of chromatogram data for the production of quality scores). Table 1 shows the Q[Phred] (Phred Q) from P[Phred] values (Probability (P) Of Wrong Base), then adds the ASCII glyph codes (Sanger “Q + 33” Shift) and characters (Sanger “Q + 33” ASCII GLYPH) for the original Phred scores (Phred scores 0-to-93 use ASCII characters 33-to-126 in the Sanger method – this is performed to keep the single-character associated letters readable) and the Illumina 1.3+ codes (Illumina 1.3+ “Q + 64” Shift, using ASCII glyphs 64-to-126 to score from 0-to-62 on the “P” scale) and corresponding ASCII glyphs (Illumina 1.3+ “Q + 64” ASCII GLYPH). This is all likely completely self-explanatory (or hopefully will be by the bottom of the post). For review, the relationship between Phred quality score Q[Sanger] and the base-calling error probability P is

Q[Sanger]= −10 * log10P

or, re-written for the logarithmically challenged…

P = 10^[-Q/10]

Table 1. Phred Quality Scores (Q), Wrong Base Probabilities, And Sanger And Illumina 1.3+ ASCII Glyphs.
Phred
Q
Probability (P)
Of Wrong Base
Sanger
“Q + 33”
Shift
Sanger
“Q + 33”
ASCII GLYPH
Illumina 1.3+
“Q + 64”
Shift
Illumina 1.3+
“Q + 64”
ASCII GLYPH
00
1.0000000000
033
!
064
@
01
0.7943282347
034
065
A
02
0.6309573445
035
#
066
B
03
0.5011872336
036
$
067
C
04
0.3981071706
037
%
068
D
05
0.3162277660
038
&
069
E
06
0.2511886432
039
070
F
07
0.1995262315
040
(
071
G
08
0.1584893192
041
)
072
H
09
0.1258925412
042
*
073
I
10
0.1000000000
043
+
074
J
11
0.0794328235
044
,
075
K
12
0.0630957344
045
076
L
13
0.0501187234
046
.
077
M
14
0.0398107171
047
/
078
N
15
0.0316227766
048
0
079
O
16
0.0251188643
049
1
080
P
17
0.0199526231
050
2
081
Q
18
0.0158489319
051
3
082
R
19
0.0125892541
052
4
083
S
20
0.0100000000
053
5
084
T
21
0.0079432823
054
6
085
U
22
0.0063095734
055
7
086
V
23
0.0050118723
056
8
087
W
24
0.0039810717
057
9
088
X
25
0.0031622777
058
:
089
Y
26
0.0025118864
059
;
090
Z
27
0.0019952623
060
<
091
[
28
0.0015848932
061
=
092
\
29
0.0012589254
062
>
093
]
30
0.0010000000
063
?
094
^
31
0.0007943282
064
@
095
_
32
0.0006309573
065
A
096
`
33
0.0005011872
066
B
097
a
34
0.0003981072
067
C
098
b
35
0.0003162278
068
D
099
c
36
0.0002511886
069
E
100
d
37
0.0001995262
070
F
101
e
38
0.0001584893
071
G
102
f
39
0.0001258925
072
H
103
g
40
0.0001000000
073
I
104
h
41
0.0000794328
074
J
105
i
42
0.0000630957
075
K
106
j
43
0.0000501187
076
L
107
k
44
0.0000398107
077
M
108
l
45
0.0000316228
078
N
109
m
46
0.0000251189
079
O
110
n
47
0.0000199526
080
P
111
o
48
0.0000158489
081
Q
112
p
49
0.0000125893
082
R
113
q
50
0.0000100000
083
S
114
r
51
0.0000079433
084
T
115
s
52
0.0000063096
085
U
116
t
53
0.0000050119
086
V
117
u
54
0.0000039811
087
W
118
v
55
0.0000031623
088
X
119
w
56
0.0000025119
089
Y
120
x
57
0.0000019953
090
Z
121
y
58
0.0000015849
091
[
122
z
59
0.0000012589
092
\
123
{
60
0.0000010000
093
]
124
|
61
0.0000007943
094
^
125
}
62
0.0000006310
095
_
126
~
63
0.0000005012
096
`
64
0.0000003981
097
a
65
0.0000003162
098
b
66
0.0000002512
099
c
67
0.0000001995
100
d
68
0.0000001585
101
e
69
0.0000001259
102
f
70
0.0000001000
103
g
71
0.0000000794
104
h
72
0.0000000631
105
i
73
0.0000000501
106
j
74
0.0000000398
107
k
75
0.0000000316
108
l
76
0.0000000251
109
m
77
0.0000000200
110
n
78
0.0000000158
111
o
79
0.0000000126
112
p
80
0.0000000100
113
q
81
0.0000000079
114
r
82
0.0000000063
115
s
83
0.0000000050
116
t
84
0.0000000040
117
u
85
0.0000000032
118
v
86
0.0000000025
119
w
87
0.0000000020
120
x
88
0.0000000016
121
y
89
0.0000000013
122
z
90
0.0000000010
123
{
91
0.0000000008
124
|
92
0.0000000006
125
}
93
0.0000000005
126
~

An assumption going in when I was producing plots from the Q[Sanger] and Q[Solexa] data was that the “P” was the same value and the Solexa system simply opted to use the Odds (P/(1-P)) as their metric. A proper two-second consideration of the shape of the form of P and P/(1-P) would have lead to the immediate conclusion that something was afoot. The table columns on the left of the black bar in Table 2 (2A) are the Q[Solexa] values based on the use of the Q[Sanger] probabilities. This is here simply to show that they are, in fact, not the same and if you’ve spent any time wondering why you can’t adequately… manipulate Excel’s rounding tools to reproduce the Q[Solexa] integer values, this is why.

The probabilities obtained for Q[Solexa] were, in fact, worked backwards from the integer values of Q[Solexa] (having found no table online that gives a number-by-number summary of the probability or odds). For background, the Q[Solexa] values are obtained from:

Q[Solexa] = −10 * log10[(P/1-P)]

Table 2A: Q[Solexa] from P[Sanger] Table 2B: Q[Solexa] and associated odds (P/(1-P)).
Probability
(P) Of
Wrong Base
Associated
Sanger
Odds
[P/(1-P)]
Q[Solexa]
Based On
Phred
Probability
Solexa Q
[-5 to 62]
Solexa
Probability
(P) Of
Wrong Base
Solexa
Odds
[P/(1-P)]
Solexa
“Q + 64”
Q Shift
Solexa
“Q + 64”
ASCII
GLYPH
0.7943282
3.8621161
-5.8682532
-5
0.7597469
3.1622774
59
;
0.6309573
1.7097139
-2.3292343
-4
0.7152527
2.5118860
60
<
0.5011872
1.0047602
-0.0206244
-3
0.6661394
1.9952619
61
=
0.3981072
0.6614253
1.7951917
-2
0.6131368
1.5848929
62
>
0.3162278
0.4624753
3.3491146
-1
0.5573117
1.2589255
63
?
0.2511886
0.3354498
4.7437242
0
0.5000000
1.0000000
64
@
0.1995262
0.2492602
6.0334710
1
0.4426884
0.7943284
65
A
0.1584893
0.1883390
7.2505963
2
0.3868632
0.6309575
66
B
0.1258925
0.1440241
8.4156483
3
0.3338606
0.5011873
67
C
0.1000000
0.1111111
9.5424251
4
0.2847473
0.3981072
68
D
0.0794328
0.0862868
10.6405549
5
0.2402531
0.3162278
69
E
0.0630957
0.0673449
11.7169522
6
0.2007600
0.2511887
70
F
0.0501187
0.0527631
12.7766933
7
0.1663376
0.1995263
71
G
0.0398107
0.0414613
13.8235685
8
0.1368069
0.1584893
72
H
0.0316228
0.0326554
14.8604457
9
0.1118158
0.1258926
73
I
0.0251189
0.0257661
15.8895167
10
0.0909091
0.1000000
74
J
0.0199526
0.0203588
16.9124707
11
0.0735876
0.0794328
75
K
0.0158489
0.0161042
17.9306177
12
0.0593509
0.0630957
76
L
0.0125893
0.0127498
18.9449785
13
0.0477267
0.0501187
77
M
0.0100000
0.0101010
19.9563519
14
0.0382865
0.0398107
78
N
0.0079433
0.0080069
20.9653650
15
0.0306534
0.0316228
79
O
0.0063096
0.0063496
21.9725111
16
0.0245034
0.0251189
80
P
0.0050119
0.0050371
22.9781790
17
0.0195623
0.0199526
81
Q
0.0039811
0.0039970
23.9826759
18
0.0156017
0.0158489
82
R
0.0031623
0.0031723
24.9862446
19
0.0124327
0.0125893
83
S
0.0025119
0.0025182
25.9890773
20
0.0099010
0.0100000
84
T
0.0019953
0.0019993
26.9913260
21
0.0078807
0.0079433
85
U
0.0015849
0.0015874
27.9931114
22
0.0062700
0.0063096
86
V
0.0012589
0.0012605
28.9945291
23
0.0049869
0.0050119
87
W
0.0010000
0.0010010
29.9956549
24
0.0039653
0.0039811
88
X
0.0007943
0.0007950
30.9965489
25
0.0031523
0.0031623
89
Y
0.0006310
0.0006314
31.9972589
26
0.0025056
0.0025119
90
Z
0.0005012
0.0005014
32.9978228
27
0.0019913
0.0019953
91
[
0.0003981
0.0003983
33.9982707
28
0.0015824
0.0015849
92
\
0.0003162
0.0003163
34.9986264
29
0.0012573
0.0012589
93
]
0.0002512
0.0002513
35.9989090
30
0.0009990
0.0010000
94
^
0.0001995
0.0001996
36.9991334
31
0.0007937
0.0007943
95
_
0.0001585
0.0001585
37.9993116
32
0.0006306
0.0006310
96
`
0.0001259
0.0001259
38.9994532
33
0.0005009
0.0005012
97
a
0.0001000
0.0001000
39.9995657
34
0.0003979
0.0003981
98
b
0.0000794
0.0000794
40.9996550
35
0.0003161
0.0003162
99
c
0.0000631
0.0000631
41.9997260
36
0.0002511
0.0002512
100
d
0.0000501
0.0000501
42.9997823
37
0.0001995
0.0001995
101
e
0.0000398
0.0000398
43.9998271
38
0.0001585
0.0001585
102
f
0.0000316
0.0000316
44.9998627
39
0.0001259
0.0001259
103
g
0.0000251
0.0000251
45.9998909
40
0.0001000
0.0001000
104
h
0.0000200
0.0000200
46.9999133
41
0.0000794
0.0000794
105
i
0.0000158
0.0000158
47.9999312
42
0.0000631
0.0000631
106
j
0.0000126
0.0000126
48.9999453
43
0.0000501
0.0000501
107
k
0.0000100
0.0000100
49.9999566
44
0.0000398
0.0000398
108
l
0.0000079
0.0000079
50.9999655
45
0.0000316
0.0000316
109
m
0.0000063
0.0000063
51.9999726
46
0.0000251
0.0000251
110
n
0.0000050
0.0000050
52.9999782
47
0.0000200
0.0000200
111
o
0.0000040
0.0000040
53.9999827
48
0.0000158
0.0000158
112
p
0.0000032
0.0000032
54.9999863
49
0.0000126
0.0000126
113
q
0.0000025
0.0000025
55.9999891
50
0.0000100
0.0000100
114
r
0.0000020
0.0000020
56.9999913
51
0.0000079
0.0000079
115
s
0.0000016
0.0000016
57.9999931
52
0.0000063
0.0000063
116
t
0.0000013
0.0000013
58.9999945
53
0.0000050
0.0000050
117
u
0.0000010
0.0000010
59.9999957
54
0.0000040
0.0000040
118
v
0.0000008
0.0000008
60.9999966
55
0.0000032
0.0000032
119
w
0.0000006
0.0000006
61.9999973
56
0.0000025
0.0000025
120
x
0.0000005
0.0000005
62.9999978
57
0.0000020
0.0000020
121
y
0.0000004
0.0000004
63.9999983
58
0.0000016
0.0000016
122
z
0.0000003
0.0000003
64.9999986
59
0.0000013
0.0000013
123
{
0.0000003
0.0000003
65.9999989
60
0.0000010
0.0000010
124
|
0.0000002
0.0000002
66.9999991
61
0.0000008
0.0000008
125
}
0.0000002
0.0000002
67.9999993
62
0.0000006
0.0000006
126
~

With all three data sets, I reproduce a plot familiar to the FASTQ community below, showing the asymptotic behavior of the Q[Solexa] and Q[Sanger] values at high Q (which represent the lowest read errors. They approach one another because the numbers are simply too damn small on the plot). Also obvious from the plot is that the plots show poor agreement with each other in the range where the error probability is highest (so the entire analysis goes to pot as the data quality goes to pot [ed. Note for the international reader: “pot” refers to the device found in the water-closet). The grey line is a good plot of the wrong data (that in Table 2A).

The presentation of this data is likely complete overkill, but I have found it useful in discussion. Hopefully your having tables in front of someone during an explanation will help clarify that explanation.

Amber 11 And AmberTools 1.5 In Ubuntu 10.04 LTS (And Related, Including A How-To For EOL 8.10)

Having successfully navigated serial and parallel Amber10 installs under Ubuntu 8.10, I am pleased to report that the process for Amber11 with OpenMPI (from apt-get, one doesn’t have to build from scratch) under Ubuntu 10.10 is seemingly much easier (and have it here so I don’t forget). There is a bit of persnicketiness to the order of the serial and parallel installs that must be kept track of (and I’m building in serial-to-parallel order), but the process is otherwise straightforward.

For organizational purposes, I’m building amber11 in my $HOME directory. This removes some of the PATH issues with sudo-ing aspects of the install (and can be moved into another directory after the build is complete).

1. apt-get Installs

The search for dependent programs and libraries is a long and involved one given how many programs I have installed. Therefore, instead of trying to find all of the amber-dependent installs for successful building, I’m simply providing the list of everything I have on the test machine. As hard drives are cheap and Ubuntu will warn of conflicts, I recommend simply installing the below and accepting the 100 Mb hit to NOT have to find the smallest apt-get set (yes, some of these are obviously not needed).

sudo apt-get install build-essential cmake doxygen freeglut3-dev g++-multilib gcc-multilib gettext gnuplot ia32-libs lib32asound2 lib32gcc1 lib32gcc1-dbg lib32gfortran3 lib32gomp1 lib32mudflap0 lib32ncurses5 lib32nss-mdns lib32z1 libavdevice52 libc6-dev-i386 libc6-i386 libfreeimage-dev libglew1.5-dev libopenal1 libopenexr-dev libpng12-dev libqt4-dev libssl-dev libstdc++6-4.3-dbg libstdc++6-4.3-dev libstdc++6-4.3-doc libxi-dev libxml-simple-perl libxmu-dev mercurial nfs-common nfs-kernel-server portmap python2.6-dev rpm ssh

The above said, there are some obvious most-important installs that have to be there (according to the “official” Ubuntu amber11 install summary at ambermd.org/ubuntu.html). You could try to work with only these first if you were in a diagnostic mood today:

sudo apt-get install bison csh flex fort77 g++ gcc gfortran libbz2-dev libnetcdf-dev libopenmpi-dev libxext-dev libxt-dev openmpi-bin patch tcsh xorg-dev zlib1g-dev

With that, we move onto the AmberTools 1.5 install.

2. AmberTools 1.5 (Serial)

The AmberTools build process deals with PATH specifications for both it and Amber, then walks you through patching and a successful build.

user@machine:~$ tar xjf AmberTools-1.5.tar.bz2 
user@machine:~$ cd amber11/
user@machine:~/amber11$ echo "export AMBERHOME=$PWD" >> ~/.bashrc
user@machine:~/amber11$ echo "export PATH=$PATH:$AMBERHOME/bin" >> ~/.bashrc
user@machine:~/amber11$ source ~/.bashrc
user@machine:~/amber11$ wget http://ambermd.org/bugfixes/AmberTools/1.5/bugfix.all
user@machine:~/amber11$ patch -p0 < bugfix.all
user@machine:~/amber11$ rm bugfix.all
user@machine:~/amber11$ cd AmberTools/src/
user@machine:~/amber11/AmberTools/src$ ./configure gnu
user@machine:~/amber11/AmberTools/src$ make install
user@machine:~/amber11/AmberTools/src$ cd

3. Amber 11 (Serial Install)

For the Amber build, not building the serial version first will produce the following error (which you may or may not be searching against in google presently):

Warning: Deleted feature: PAUSE statement at (1)
cpp -traditional -P  -DBINTRAJ -DMPI    svbksb.f > _svbksb.f
mpif90 -c -O3 -mtune=generic -ffree-form   -o svbksb.o _svbksb.f
cpp -traditional -P  -DBINTRAJ -DMPI    pythag.f > _pythag.f
mpif90 -c -O3 -mtune=generic -ffree-form   -o pythag.o _pythag.f
Error: a serial version of libFpbsa.a must be built before parallel build.
make[2]: *** [libFpbsa.parallel] Error 2
make[2]: Leaving directory `/home/genomebio/amber11/AmberTools/src/pbsa'
make[1]: *** [libpbsa] Error 2
make[1]: Leaving directory `/home/genomebio/amber11/src/sander'
make: *** [parallel] Error 2

The “gnu” is also important, as there appears to be some kind of formatting (fortran-specific) issue with some files in the non-gnu build attempt that produces the following error if you just blindly run a ./configure:

Error: Unclassifiable statement at (1)
constants.f:39.1:

double precision, parameter :: two       = 2.0d0                        
 1
Error: Non-numeric character in statement label at (1)
constants.f:39.1:

double precision, parameter :: two       = 2.0d0                        
 1
Error: Unclassifiable statement at (1)
constants.f:40.1:

double precision, parameter :: three     = 3.0d0                        
 1
Error: Non-numeric character in statement label at (1)
Fatal Error: Error count reached limit of 25.
make[1]: *** [constants.o] Error 1
make[1]: Leaving directory `/home/user/amber11/src/sander'
make: *** [parallel] Error 2

With that, the serial build is below, including bug fixes.

user@machine:~$ tar xfj Amber11.tar.bz2
user@machine:~$ cd $AMBERHOME
user@machine:~/amber11$ wget http://ambermd.org/bugfixes/11.0/bugfix.all
user@machine:~/amber11$ wget http://ambermd.org/bugfixes/11.0/apply_bugfix.x
user@machine:~/amber11$ chmod +x ./apply_bugfix.x
user@machine:~/amber11$ ./apply_bugfix.x bugfix.all
user@machine:~/amber11$ cd AmberTools/src/
user@machine:~/amber11/AmberTools/src$ ./configure gnu
user@machine:~/amber11/AmberTools/src$ cd $AMBERHOME
user@machine:~/amber11$ ./AT15_Amber11.py 
user@machine:~/amber11$ cd src/
user@machine:~/amber11/src$ make serial

4. Amber 11 (Parallel)

Hopefully the serial build ran non-problematically. The parallel install works just as simply provided you run the process in the order below. The key steps are the “make clean,” new ./configure, re-run of ./AT_Amber11.py, and the other “make clean.”

user@machine:~/amber11/src$ cd $AMBERHOME
user@machine:~/amber11$ cd AmberTools/src/
user@machine:~/amber11/AmberTools/src$ make clean
user@machine:~/amber11/AmberTools/src$ ./configure -mpi gnu
user@machine:~/amber11/AmberTools/src$ cd $AMBERHOME
user@machine:~/amber11$ ./AT15_Amber11.py 
user@machine:~/amber11$ cd src/
user@machine:~/amber11/src$ make clean
user@machine:~/amber11/src$ make parallel

5. Amber 11 (Tests)

Finally, testing the install. Nothing specific to be done as far as the code is concerned, simply running the tests.

user@machine:~/amber11/src$ cd ..
user@machine:~/amber11$ cd test/
user@machine:~/amber11/test$ make -f Makefile
user@machine:~/amber11/test$ 

From the out-of-the-box installation above, my test results complete as follows:

365 file comparisons passed
15 file comparisons failed
0 tests experienced errors
Test log file saved as logs/test_amber_serial/2011-07-14_11-19-47.log
Test diffs file saved as logs/test_amber_serial/2011-07-14_11-19-47.diff

The failed tests include those already mentioned by the Amber developers to fail. This list is provided at the end of the AT15_Amber11.py results:

NOTE: Because PBSA has changed since Amber 11 was released, some
tests are known to fail and others are known to quit in error. These
can be safely ignored.

Tests that error: Tests in $AMBERHOME/test/sander_pbsa_frc
   Run.argasp.min    Run.dadt.min      Run.dgdc.min
   Run.lysasp.min    Run.polyALA.min   Run.polyAT.min
   Run.argasp.min    Run.dadt.min      Run.dgdc.min
   Run.lysasp.min    Run.polyALA.min   Run.polyAT.min
   Run.argasp.min    Run.dadt.min      Run.dgdc.min
   Run.lysasp.min    Run.polyALA.min   Run.polyAT.min

Tests that produce possible FAILUREs:
   cd sander_pbsa_ipb2   && ./Run.110D.min
   cd sander_pbsa_lpb    && ./Run.lsolver.min (only some of them fail here)
   cd sander_pbsa_tsr    && ./Run.tsrb.min
   cd sander_pbsa_decres && ./Run.pbsa_decres
   mm_pbsa.pl tests 02, 03, and 05

6. Quick Summary

For ease of copy-and-paste-ing, the command list is below:

apt-get

sudo apt-get install build-essential cmake doxygen freeglut3-dev g++-multilib gcc-multilib gettext gnuplot ia32-libs lib32asound2 lib32gcc1 lib32gcc1-dbg lib32gfortran3 lib32gomp1 lib32mudflap0 lib32ncurses5 lib32nss-mdns lib32z1 libavdevice52 libc6-dev-i386 libc6-i386 libfreeimage-dev libglew1.5-dev libopenal1 libopenexr-dev libpng12-dev libqt4-dev libssl-dev libstdc++6-4.3-dbg libstdc++6-4.3-dev libstdc++6-4.3-doc libxi-dev libxml-simple-perl libxmu-dev mercurial nfs-common nfs-kernel-server portmap python2.6-dev rpm ssh

sudo apt-get install bison csh flex fort77 g++ gcc gfortran libbz2-dev libnetcdf-dev libopenmpi-dev libxext-dev libxt-dev openmpi-bin patch tcsh xorg-dev zlib1g-dev

AmberTools

tar xjf AmberTools-1.5.tar.bz2 
cd amber11/
echo "export AMBERHOME=$PWD" >> ~/.bashrc
echo "export PATH=$PATH:$AMBERHOME/bin" >> ~/.bashrc
source ~/.bashrc
wget http://ambermd.org/bugfixes/AmberTools/1.5/bugfix.all
patch -p0 < bugfix.all
rm bugfix.all
cd AmberTools/src/
./configure gnu
make install
cd

Amber 11 (Serial)

tar xfj Amber11.tar.bz2
cd $AMBERHOME
wget http://ambermd.org/bugfixes/11.0/bugfix.all
wget http://ambermd.org/bugfixes/11.0/apply_bugfix.x
chmod +x ./apply_bugfix.x
./apply_bugfix.x bugfix.all
cd AmberTools/src/
./configure gnu
cd $AMBERHOME
./AT15_Amber11.py 
cd src/
make serial

Amber 11 (Parallel)

cd $AMBERHOME
cd AmberTools/src/
make clean
./configure -mpi gnu
cd $AMBERHOME
./AT15_Amber11.py 
cd src/
make clean
make parallel

Amber Tests

cd ..
cd test/
make -f Makefile

7. And Furthermore…

I tried the above on an old linux box running Intrepid Ibex (8.10), which counts as an End-Of-Life (Obsolete) version. Running all of the apt-get installs will work despite 8.10 not existing in the standard package locations, but you have to make the following addition to /etc/apt/sources.list.

sudo pico /etc/apt/sources.list

And copy-and-paste the following (this all taken from help.ubuntu.com/community/EOLUpgrades/Intrepid):

## EOL upgrade sources.list
# Required
deb http://old-releases.ubuntu.com/ubuntu/ intrepid main restricted universe multiverse
deb http://old-releases.ubuntu.com/ubuntu/ intrepid-updates main restricted universe multiverse
deb http://old-releases.ubuntu.com/ubuntu/ intrepid-security main restricted universe multiverse