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
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