[gmx-users] pullx.xvg format
Justin A. Lemkul
jalemkul at vt.edu
Tue Mar 29 16:31:46 CEST 2011
Gavin Melaugh wrote:
> Hi all
>
> I have a very quick question. The output for umbrella pulling
> simulations (pullx.xvg) often appears to have an irregular format, in
> that the columns don't seem to be perfectly aligned (see below).
> I have never had a problem with this as g_wham never reported any
> errors. I was just wondering is this an issue?
>
It shouldn't be. Data are parsed based on line breaks. I imagine this output
might look "normal" if you expand the size of your terminal to get everything on
one line.
-Justin
> Cheers
>
> Gavin
>
> 8631.6006 1.05024 3.941 3.80205 0.0919597 0.147718
> -0.0215892
> 8631.9004 1.03157 3.94253 3.80054 0.0290956 0.175955
> -0.0447413
> 8632.2002 1.01474 3.96139 3.81348 0.0594728 0.160099
> -0.0482623
> 8632.5000 1.0197 3.95987 3.82872 0.0515857 0.140793
> -0.0359526
> 8632.8008 1.03466 3.94717 3.83522 0.0775257 0.156349
> -0.0268523
> 8633.1006 1.03959 3.94529 3.83996 0.0630389 0.140153
> -0.0315862
> 8633.4004 1.0372 3.95998 3.82624 0.0489344 0.1468 -0.0239522
> 8633.7002 1.02653 3.95994 3.82712 0.0632881 0.142731
> -0.0574301
> 8634.0000 1.01196 3.95079 3.81532 0.0594033 0.128616
> -0.057459
> 8634.3008 1.00748 3.93597 3.82667 0.146123 0.114964
> -0.0386781
> 8634.6006 1.00209 3.91869 3.83553 0.0928916 0.119439
> -0.0338013
> 8634.9004 0.993704 3.92392 3.8084 0.0669909
> 0.152878 -0.0255926
> 8635.2002 1.00164 3.94898 3.79449 0.0824905 0.170253
> -0.0137497
> 8635.5000 1.0168 3.95829 3.78047 0.058119 0.158457
> -0.0219142
> 8635.8008 1.03037 3.95717 3.7914 0.0950175 0.145733
> -0.0685743
> 8636.1006 1.0152 3.94208 3.78807 0.0705052 0.147887
> -0.0117258
> 8636.4004 1.00647 3.93244 3.79199 0.092164 0.130635
> -0.00548112
> 8636.7002 1.02261 3.91966 3.76668 0.0743383 0.160227
> -0.0491515
> 8637.0000 1.0466 3.91742 3.73989 0.0766793 0.134678
> -0.09385
> 8637.3008 1.04931 3.93179 3.75026 0.126789 0.115951
> -0.0487055
> 8637.6006 1.04238 3.94086 3.73288 0.127404 0.150352
> 0.00932272
> 8637.9004 1.02266 3.92861 3.74975 0.0541594 0.164885
> -0.0608739
> 8638.2002 1.01286 3.93057 3.77248 0.14425 0.10085 -0.00612713
> 8638.5000 1.01337 3.94557 3.79916 0.11815 0.0991607 0.00891958
> 8638.8008 0.987062 3.93091 3.81182 0.0363212
> 0.168897 -0.0292177
> 8639.1006 0.995336 3.93407 3.82284 0.122306
> 0.0993002 -0.00813846
> 8639.4004 1.00739 3.95131 3.82143 0.0971151 0.124606
> -0.0229913
> 8639.7002 1.01473 3.98067 3.82504 0.130283 0.117168
> -0.0369952
> 8640.0000 1.02179 3.97666 3.80322 0.107674 0.13277 -0.0346299
> 8640.3008 1.02445 3.96855 3.79499 0.0598816 0.185437
> -0.0311454
> 8640.6006 1.03611 3.94857 3.79149 0.105113 0.122864
> 0.00836338
> 8640.9004 1.02776 3.94737 3.79431 0.09896 0.093913 -0.0594025
> 8641.2002 0.993178 3.93066 3.80311 0.0987073
> 0.146735 -0.0481467
> 8641.5000 0.981653 3.91943 3.7912 0.0527064
> 0.155903 -0.0340922
> 8641.8008 0.99508 3.92219 3.80137 0.112235 0.08475 -0.0709295
> 8642.1006 1.0068 3.91384 3.78044 0.0627984 0.156858
> -0.0764401
> 8642.4004 1.00386 3.93476 3.80116 0.080642 0.0993683
> -0.050131
> 8642.7002 0.993248 3.90789 3.80662 0.0890923
> 0.148829 -0.0430867
> 8643.0000 0.992517 3.87576 3.79073 0.091716
> 0.134674 -0.0131645
> 8643.3008 0.995234 3.89502 3.7805 0.0704844
> 0.156837 -0.0469381
> 8643.6006 1.01357 3.91115 3.75715 0.0796926 0.128354
> -0.0687171
> 8643.9004 1.01555 3.90522 3.75396 0.0917188 0.140592
> -0.0575233
>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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