Thanks for your response.
Common name cellulose
Formula C12 H14 O10
a 7.784 ± 0.008 Å
b 8.201 ± 0.008 Å
c 10.38 ± 0.01 Å
My unit cell dimension is a=7,78, b=8.2, c=10.38. alpha=beta=90 degree,
gamma=96.5degree.
But, I am performing the minimization of several chains. So, there are many
unit cells. The system contains 2688 atoms.
It would be appreciable if you could please suggest to me how should I
resolve this issue.
Thank you.
Sincerely,
Pinky
On Thu, Jan 28, 2021 at 9:07 AM David A Case <david.case.rutgers.edu> wrote:
> On Wed, Jan 27, 2021, Pinky Mazumder wrote:
>
> >I have built a cellulose crystalline ...
>
> >ERROR: max pairlist cutoff must be less than unit cell max sphere
> radius!*
>
> What are your unit cell dimensions? Amber won't work for unit cells less
> than (about) 22 Å in any dimension. You may need to simulate more than one
> unit cell at a time.
>
> ...dac
>
>
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--
Pinky Mazumder
PhD Student
University of Alabama
USA
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Received on Thu Jan 28 2021 - 11:00:03 PST
