Dear all,
Im using wham on series of runs and have run into the following proble.
The command line
>g_wham_d -if pullf.dat -it tpr.dat -temp 300 -o whamf.xvg -hist outf.hist
>-unit kCal
will work in one run, but not the next one as I go through I found a couple
that give the error
Fatal error:
Found 1 pull groups in traj_4.tpr,
but 2 data columns in pullf.xvg (expected 1)
if I remove the time column, then it asks for two columns. I get the same
thing from the pullx.
now, I have looked and looked and can not find a problem in anything. All the
.tpr files were generated from a template file the same, all the outputs look
the same and have the same format and positions down to tab spacing, and the
input files (Dat files) are simple one lines pullf.xvg, pullx.xvg or #.tpr.
This one is driving me batty as I cant find an inconsistency but have an
inconsitent error message.
This is around only a couple runs, and I was going over each one individually
with wham, before the generalized mass submission to wham for error bars and
gaussien. The ones that work give nice curves and are relativly close in
output, the pullf and pullx of the ones that work and dont are realitve as
well? Any suggestions before I go batty are appriciated.
Sincerely,
Stephan Watkins
An example pullf or pull x file
________________
@ title "Pull COM"
@ xaxis label "Time (ps)"
@ yaxis label "Position (nm)"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "0 Y"
@ s1 legend "1 dY"
0.0000 5.46393 5.31908
2.0000 5.47052 5.34938
4.0000 5.46465 5.3283
6.0000 5.46107 5.3163
8.0000 5.46298 5.31637
...
or
#
# mdrun_mpi_d is part of G R O M A C S:
#
# GROningen MAchine for Chemical Simulation
#
@ title "Pull force"
@ xaxis label "Time (ps)"
@ yaxis label "Force (kJ/mol/nm)"
@TYPE xy
0.0000 -7.99361e-11
2.0000 58.602
4.0000 14.4378
6.0000 11.5715
8.0000 13.4292
10.0000 31.9026
12.0000 28.7603
14.0000 25.9416
....
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