chiloo Laohpongspaisan wrote:
Dear all,
i have got the abnormal values of torsion angle by using g_angle of gromacs. g_angle -f whole.xtc -s md.tpr -n index.ndx -ov out_avrg.xvg -od out_dist.xvg -type dihedral i use such tool in many systems, the torsions along time seem to be normal except one. And the values are as below.
 0.00000   114.224
   0.50000   148.269
   1.00000   111.814
   1.50000   134.277
   2.00000   119.016
   2.50000   164.146
   3.00000   135.531
   3.50000   155.514
   4.00000   141.842
   4.50000   119.932
   5.00000   167.298
   5.50000   142.312
   6.00000   137.572
   6.50000   120.933
   7.00000   102.041
   7.50000   110.602
   8.00000   115.885
   8.50000   121.182
   9.00000   129.657
   9.50000   139.459
  10.00000   103.588
.
.
.
2176.50000   619.006
2177.00000   578.398
2177.50000   604.184
2178.00000   613.300
2178.50000   616.644
2179.00000   624.160
2179.50000   589.085
2180.00000   623.641
2180.50000   587.703
2181.00000   602.743
2181.50000   609.376
2182.00000   615.177
2182.50000   589.517
2183.00000   600.030
2183.50000   597.635
2184.00000   611.222
2184.50000   565.024
2185.00000   623.541
.
.
.
7995.50049  -590.026
7996.00049  -548.768
7996.50049  -574.251
7997.00049  -530.451
7997.50049  -591.581
7998.00049  -571.748
7998.50049  -541.372
7999.00049  -528.471
7999.50049  -559.895
8000.00049  -602.409

Anyone knows my problem, suggest me please.

try the -periodic flag
(3.3.1 only IIRC)


Best regards,
Chiloo

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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
[EMAIL PROTECTED]       [EMAIL PROTECTED]   http://folding.bmc.uu.se
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