AMBER: a question on ntwx and ntwr

From: scopio <>
Date: Thu, 28 Oct 2004 22:42:14 +0800

Dear AMBER users:

I wonder what will happen to the trajectory file if restarting a broken
MD calucation when ntwx is less than ntwr?

Since that ntwr is the step length for writting restart coordinate file
and ntwx is the step length for writting trajectory file, we can
consider that if ntwx is less than ntwr, it is possible the trajectory
has more frames recorded beyond the point of restart file when the
calcuation is broken. Thus when we restart this calucation, there must
have some duplicated portions between the old trajctory and the newly
trajcetory started from the point of restart file recorded, if no
modification applied on the previous trajctory. If this is right, the
time value in the plot of flucutation vs time might be incorrect.

Best Regards!

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Received on Thu Oct 28 2004 - 16:53:00 PDT
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