[AMBER] iwrap on very long simulation

From: Setyanto Md <stwahyudi.md.gmail.com>
Date: Thu, 4 Sep 2014 08:12:31 +0700

Dear amber user and developer

I read at the amber 12 manual book on page 20, in the section of iwrap.
It is mention "..For very long runs, setting iwrap = 1 may be required to
keep the coordinate output from overflowing the trajectory and restart file

How long of the simulation can be count as very long simulation ?

I am doing 20 ns simulation, this simulation is very long simulation or we
can use iwrap = 0, as this is not too long simulation.

For iwrap=0, can we make it wrap again after simulation, maybe with some
process ?

Thank you very much

Setyanto Tri Wahyudi

Lab Biokimia Komputasi
Institut Teknologi Bandung
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Received on Wed Sep 03 2014 - 18:30:03 PDT
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