Shyno Mathew wrote:
Hello Justin,
Thanks for your reply.
Now I have another question about appending the data to previous files.
I am running the simulation on a cluster and this is how the main line
on my job script looks like:
mpiexec -n 10 mdrun_dp_mpich2 -s equil_02.tpr -cpi equil_01.cpt -append yes
Initially i didn't specify the append option as appending is the default
behavior as of version 4.5
I am using version 4.5.5, (gromacs/4.5.5-dp-mpich2/bin/mdrun_dp)
Even after specifying the append option, I can see the following new
files are being created,
traj.trr, traj.xtc, ener.edr, md.log.
They should. In the absence of -deffnm, those are the default names used for
output files. If you have those files present from a previous run, mdrun will
append the new content. If those files are not present, I believe mdrun should
create them as new files, not appended to existing files.
-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
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