Just a quick question regarding this thread . . .
Say i set ntwx=500 and let pmemd do its default
scaling for ntwr. Would I ever run ito a situation
where my trajectory file has frames written to it
that are later (in time) than the restart file. Thus
when i restart the job and create the next trajectory
file, I would essentially repeat the steps that have
already been calculated? And thus when I combine
all the frames in ptraj, I would have redundant data?
Thanks for the clarification,
--Niel
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Received on Tue Dec 15 2009 - 10:00:05 PST
