Jörn-Benjamin Lenz wrote:
thanks you xavier and justin for your answers on my problem, however, i still
wonder why i could completely delete the e.g. five trr files (from an REMD
simulation on our cluster) named trajX.trr (with X = 0..4) and the
corresponding xtc files (trajX.xtc) were still written out in one of the
former gromacs versions. now this is not possible any more, i.e. as soon as i
delete one of the trajX.trr files, the whole simulation breaks. does anyone
Do you get any sort of error? I would think mdrun would at least report the I/O
problem. I don't know what the difference would be in this regard between the
older and newer versions, but perhaps some changes were made such that mdrun
expects all files standard output files to be present (perhaps to allow for the
use of checkpointing?). Just a guess, but certainly Xavier's solution is much
more elegant. My approach is usually to save very few frames (nstxout, etc =
large # of steps), but certainly setting these parameters to zero is even better!
-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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