[gmx-users] g_wham error
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)"
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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