AMBER Archive (2009)

Subject: RE: [AMBER] Number of Cycles

From: Niel Henriksen (niel.henriksen_at_utah.edu)
Date: Tue Dec 15 2009 - 11:41:55 CST

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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