Justin A. Lemkul wrote:
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
Note, too, that this command doesn't make much sense. By using -deffnm, you
specify the default input and output file names. Using -px with the same name
has no purpose. Did your files write over each other? I've never done things
this way, I will usually specify -deffnm, but in conjunction with something like:
mdrun -deffnm md -pf pullf_md -px pullx_md
That way, there's no ambiguity. Trajectories, etc. are written to md.* and the
output pertinent to the pull code is saved in pullf_md.xvg and pullx_md.xvg.
-Justin
--
========================================
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
