[AMBER] about iwrap=1 and ntxo=2

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Sun, 27 Jan 2013 13:57:33 +0200

Dear AMBER community,

I have run a long simulation leaving iwrap and ntxo to their default values
(iwrap=0, ntxo=1). However, I just read in the manual that for very long
runs, setting iwrap = 1 may be required to keep the coordinate output from
overflowing the trajectory and restart file formats, especially if
trajectories are written in ASCII format instead of NetCDF. This is exactly
what happened in my case, waters and ions have diffused way too long and
I'm afraid that apart from performance slow down I may encounter serious
problems in the future as I prolong my simulation.

Will there be any compatibility issues that are not obvious to me if I
switch to iwrap=1 and ntxo=2 from this point?


Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
157 71 Athens
email: tevang.pharm.uoa.gr
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sun Jan 27 2013 - 04:00:02 PST
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