Gard Nelson wrote:
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 6?
onePREP0.xvg is a pullx file. The command I use is:
Based on its contents, no it's not. Note that the data contained therein are
forces. A pullx.xvg file should have coordinates - x, y, z for both reference
and pull group, hence six columns, in addition to the time column.
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:
Order is all that matters, as far as I am aware.
-Justin
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
Gard
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
