AMBER Archive (2004)

Subject: AMBER: test output of amber8

From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Wed Mar 31 2004 - 17:54:38 CST

Dear amber users/developers,

I have just installed amber 8 and run the tests. Most tests pass but for
some I get the message POSSIBLE FAILURE.
Mostly antechamber output files, especially charges, seem to be
different from what is to be expected.
Below you can find the file sustiva.prepin.dif from the directory
"tests/antechamber/sustiva" as an example.
I suppose the differences result from roundoff and are neglectable?
Please correct me if not!

Thanks in advance,
Oliver

------------------
sustiva.prepin.dif:

11,12c11,12
< 5 C1 ca M 4 3 2 1.3 86.8 -162.9 -0.049
< 6 H1 ha E 5 4 3 1.0 120.1 25.5 0.169 

---
 >    5  C1    ca    M    4   3   2     1.3    86.8  -162.9  -0.046
 >    6  H1    ha    E    5   4   3     1.0   120.1    25.5   0.167
14c14
<    8  Cl1   cl    E    7   5   4     1.7   119.6  -179.8  -0.075
---
 >    8  Cl1   cl    E    7   5   4     1.7   119.6  -179.8  -0.076
17c17
<   11  C12   ca    M    9   7   5     1.3   119.7     0.1  -0.172
---
 >   11  C12   ca    M    9   7   5     1.3   119.7     0.1  -0.171
19,24c19,24
<   13  C11   ca    M   11   9   7     1.3   119.9    -0.5   0.108
<   14  N1    n     M   13  11   9     1.3   121.1   179.9  -0.473
<   15  H7    hn    E   14  13  11     0.9   120.1     3.7   0.356
<   16  C10   c     M   14  13  11     1.3   124.4  -166.5   0.841
<   17  O2    o     E   16  14  13     1.1   123.2   172.5  -0.580
<   18  O1    os    M   16  14  13     1.3   115.7    -5.6  -0.376
---
 >   13  C11   ca    M   11   9   7     1.3   119.9    -0.5   0.106
 >   14  N1    n     M   13  11   9     1.3   121.1   179.9  -0.471
 >   15  H7    hn    E   14  13  11     0.9   120.1     3.7   0.355
 >   16  C10   c     M   14  13  11     1.3   124.4  -166.5   0.837
 >   17  O2    o     E   16  14  13     1.1   123.2   172.5  -0.577
 >   18  O1    os    M   16  14  13     1.3   115.7    -5.6  -0.374
26,32c26,32
<   20  C9    c3    3   19  18  16     1.5   105.8   -88.8   0.619
<   21  F1    f     E   20  19  18     1.3   110.0    61.2  -0.228
<   22  F2    f     E   20  19  18     1.3   110.7  -179.3  -0.230
<   23  F3    f     E   20  19  18     1.3   111.5   -58.5  -0.214
<   24  C4    c1    M   19  18  16     1.4   107.2   154.8  -0.197
<   25  C5    c1    M   24  19  18     1.1   179.4   175.8   0.013
<   26  C6    cx    M   25  24  19     1.4   179.6  -134.9  -0.078
---
 >   20  C9    c3    3   19  18  16     1.5   105.8   -88.8   0.611
 >   21  F1    f     E   20  19  18     1.3   110.0    61.2  -0.231
 >   22  F2    f     E   20  19  18     1.3   110.7  -179.3  -0.228
 >   23  F3    f     E   20  19  18     1.3   111.5   -58.5  -0.216
 >   24  C4    c1    M   19  18  16     1.4   107.2   154.8  -0.190
 >   25  C5    c1    M   24  19  18     1.1   179.4   175.8   0.014
 >   26  C6    cx    M   25  24  19     1.4   179.6  -134.9  -0.079
34c34
<   28  C7    cx    M   26  25  24     1.5   119.5   -91.7  -0.107
---
 >   28  C7    cx    M   26  25  24     1.5   119.5   -91.7  -0.106
36c36
<   30  H4    hc    E   28  26  25     1.0   117.3    -0.4   0.082
---
 >   30  H4    hc    E   28  26  25     1.0   117.3    -0.4   0.083

-- 
_______________________________________________________________

Oliver Hucke, Dr.
                               Health Sciences Building - K418C
University of Washington      1959 NE Pacific St.
Dept. of Biochemistry         phone: (206) 685 7046
Box 357742                    fax  : (206) 685 7002
Seattle, WA 98195-7742        email: ohucke_at_u.washington.edu
_______________________________________________________________

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