Joanne Hanna wrote:
Hi

I have a quick question. When you use tpbconv to continue runs what exactly is 
taken from the *.edr and *.trr files? For instance if I have to run my 
simulation in short batches of 1ns is it sufficient to just use the run3 files 
to continue the run (2ns-3ns) or should thr run1, run2 and run3 files by 
concatenated and then a run4 file generated using the complete edr and trr 
files.

Exactly what gets taken will vary a bit with the kind of simulation, but only information from the last step is pertinent, and only that gets used. In a very real sense, with positions and momenta and Newton's Laws known, the system doesn't need "memory" in order to determine the next time step. You can verify that by starting a simulation with "run3" and another with a concatenation of runs 1-3. Unless the concatenation has involved some lossy conversion of numbers from one format to another, the final step will be identical and the subsequent simulation identical.

Multiple time-step integration would be a slightly different story, of course.

Mark
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