Yes, that was the message. So I just got lucky by using iwrap=0? No way to
solve this problem? Thanks.
On Thu, Mar 14, 2013 at 1:29 PM, Gustavo Seabra <gustavo.seabra.gmail.com>wrote:
> If I had to guess, I'd guess that you have a QM region such that
>
> (QM size + cutoff) > (0.5 * box side),
>
> such that in periodic boundary calculations the QM region can see its
> image, which is not allowed in Amber. However, this should be independent
> of iwrap: it would appear anytime you try o use periodic boundary
> conditions.
>
> Could you reproduce the actual message here? That would make the guessing
> lot easier.
>
>
> Gustavo Seabra
> Professor Adjunto
> Departamento de Química Fundamental
> Universidade Federal de Pernambuco
> Fone: +55-81-2126-7450
>
>
> On Thu, Mar 14, 2013 at 11:42 AM, R. Xiong <rchxiong.gmail.com> wrote:
>
> > I am running QM/MM simulations using Amber with iwrap=1. It was running
> > successfully, but when I restart the program, the program crashes because
> > of QM/MM region is too large. I believe this should be caused by iwrap
> > option. If iwrap=0, this problem will disappear, but my question is that
> if
> > there is any way to deal with the problem when still using iwrap=1.
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> >
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Received on Thu Mar 14 2013 - 11:30:04 PDT
