Re: [AMBER] could not extend the MD simulation

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 24 Apr 2014 08:44:01 -0400

On Thu, 2014-04-24 at 17:48 +0530, sunita.tifrh.res.in wrote:
> Hi users,
>
> Why am I getting following error. Normally, we don't use iwrap. I started
> the simulation from the previous rst file but when simulation reached to
> this time it gives following problem again.

Did you listen to the advice given in the error message and set iwrap=1?

> Should I use iwarp=1 from that segment onwards then there is no problem?

Yes, you should use iwrap=1 as the message below stated.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Apr 24 2014 - 06:00:02 PDT
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