Re: [AMBER] iwrap on very long simulation

From: <>
Date: Mon, 8 Sep 2014 19:22:28 +0530

> 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
>> 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...)

There is no specific reason. Somewhere, I read the diffusivity and other
property can not be determined if we use iwrap=1.

Thank you so much.

> HTH,
> Jason
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Mon Sep 08 2014 - 07:00:06 PDT
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