[gmx-users] g_wham error

Gard Nelson gardnersnake23 at gmail.com
Tue Mar 16 21:11:37 CET 2010

Here's my .xvg:

# This file was created Mon Mar  8 01:50:07 2010
# by the following command:
# /opt/apps/intel10_1/mvapich1_1_0_1/gromacs/4.0.5/bin/mdrun_mpi -multi 31
-deffnm onePREP -px onePREP -np 2976 -maxh 3
# /opt/apps/intel10_1/mvapich1_1_0_1/gromacs/4.0.5/bin/mdrun_mpi is part of
G R O M A C S:
# Great Red Oystrich Makes All Chemists Sane
@    title "Pull force"
@    xaxis  label "Time (ps)"
@    yaxis  label "Force (kJ/mol/nm)"
@TYPE xy
0.0000  -0.000538731
2.0000  -104.01
4.0000  -128.037
6.0000  29.3498
8.0000  6.12135
10.0000 142.886
12.0000 141.699

So why would I only be getting the one data column instead of the expected

onePREP0.xvg is a pullx file.  The command I use is:

g_wham -ix PREPxvg.dat -it PREPtpr.dat

PREPxvg.dat and PREPtpr.dat are lists of the respective xvg and tpr files.
They are both in the same order, although they are ordered alphabetically
instead of sequentially (i'm not sure if that matters or not).  Here's
PREPxvg.dat to illustrate the ordering:

onePREP0.xvg   onePREP16.xvg  onePREP22.xvg  onePREP29.xvg  onePREP7.xvg
onePREP10.xvg  onePREP17.xvg  onePREP23.xvg  onePREP2.xvg   onePREP8.xvg
onePREP11.xvg  onePREP18.xvg  onePREP24.xvg  onePREP30.xvg  onePREP9.xvg
onePREP12.xvg  onePREP19.xvg  onePREP25.xvg  onePREP3.xvg
onePREP13.xvg  onePREP1.xvg   onePREP26.xvg  onePREP4.xvg
onePREP14.xvg  onePREP20.xvg  onePREP27.xvg  onePREP5.xvg
onePREP15.xvg  onePREP21.xvg  onePREP28.xvg  onePREP6.xvg

Thanks for the help
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