Here's my .xvg:<br><br># This file was created Mon Mar 8 01:50:07 2010<br># by the following command:<br># /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 <br>
#<br># /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:<br>#<br># Great Red Oystrich Makes All Chemists Sane<br>#<br>@ title "Pull force"<br>@ xaxis label "Time (ps)"<br>
@ yaxis label "Force (kJ/mol/nm)"<br>@TYPE xy<br>0.0000 -0.000538731<br>2.0000 -104.01<br>4.0000 -128.037<br>6.0000 29.3498<br>8.0000 6.12135<br>10.0000 142.886<br>12.0000 141.699<br><br>So why would I only be getting the one data column instead of the expected 6? <br>
<br>onePREP0.xvg is a pullx file. The command I use is:<br><br>g_wham -ix PREPxvg.dat -it PREPtpr.dat<br><br>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:<br>
<br>onePREP0.xvg onePREP16.xvg onePREP22.xvg onePREP29.xvg onePREP7.xvg<br>onePREP10.xvg onePREP17.xvg onePREP23.xvg onePREP2.xvg onePREP8.xvg<br>onePREP11.xvg onePREP18.xvg onePREP24.xvg onePREP30.xvg onePREP9.xvg<br>
onePREP12.xvg onePREP19.xvg onePREP25.xvg onePREP3.xvg<br>onePREP13.xvg onePREP1.xvg onePREP26.xvg onePREP4.xvg<br>onePREP14.xvg onePREP20.xvg onePREP27.xvg onePREP5.xvg<br>onePREP15.xvg onePREP21.xvg onePREP28.xvg onePREP6.xvg<br>
<br>Thanks for the help<br>Gard<br>