Dear gmx-ers, I have aquestion regarding replica exchange and temperature
autocorrelation..
I want to calculate thetemperature (T) autocorrelation function from a REMD
simulation.
Is it ok to “directly”use g_energy on the .edr files of my trajectory in order
to obtain an.xvg file with T vs. t, and then g_analyze on this .xvg files
toobtain the autocorrelation function? (as one would do on a “standard”MD
without replica exchange)
Or do I need to “demux”the trajectory files with demux.pl to really monitor
each replica inits temperature “jumps”? But, in this latter case.....
theprocedure described in http://www.gromacs.org/Documentation/How-tos/REMD
post-processingacts on .xtc files (through the use of .log files). The .edr
files remain unchanged. Am I missing something trivial?.......
What am i monitoring if i do g_energy + g_analyze on "raw" (not demuxed) .edr
files from a REMD simulation?......
Many thanks in advance
best regards
Elena Molteni
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