Re: [AMBER] iwrap on very long simulation

From: Jason Swails <>
Date: Mon, 08 Sep 2014 09:34:51 -0400

On Mon, 2014-09-08 at 18:53 +0530, wrote:
> Thank you Jason.
> When I was not using iwrap=1, after ~ 60 ns or so I was getting
> coordinates overflow warning. Now I will try to use ioutfm=1 and ntxo=2
> for my new simulations. Hoping it won't give any problem. If we get such
> problem again can we change it back to iwrap=1?

Yes. But do you have a specific reason you don't want to use iwrap=1
from the beginning? I always use iwrap=1 (several other MD programs
effectively require setting iwrap=1...)


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 08 2014 - 07:00:02 PDT
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