Gavin Melaugh wrote:
Hi Justin
Thanks for the reply. I expanded the terminal and it didn't make a
difference. Do you still think it's O.K?
I don't see why not. If Gromacs produced the output, you didn't change it,
g_wham didn't produce an error, and the results weren't completely nonsensical
or buggy, then there's no reason to panic.
-Justin
Gavin
Justin A. Lemkul wrote:
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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