Thanks a lot!
Yes, I try it and it works.
Best,
Ying
On Mon May 12 12:00:44 EDT 2008, "David A. Case"
<case.scripps.edu> wrote:
> On Sun, May 11, 2008, WANG,YING wrote:
>
>> When I run a simulation without periodic boundary condition and
>> in vacumm enviroment, the simulation stop because the error as
>> below:
>>
>> Ewald PARAMETER RANGE CHECKING:
>> parameter a: (unit cell size) has value 0.10991E+04
>> This is outside the legal range
>> Lower limit: 0.10000E+01 Upper limit: 0.10000E+04
>> Check ew_legal.h
>>
>> could anybody tell me how to fix it? Thanks a lot!
>
> Amber is not really set up to do vacuum calculations. It sets up
> a dummy
> periodic box around the system (but with no images). If the
> system changes it
> shape a lot, it can move outside that box, and cause the error
> you see.
>
> If you can't avoid having your system move a lot, you can also
> run a
> simulation with ntb=0 and igb=6. But be sure to check to see if
> your
> simulation is not doing something you don't want, such that it
> won't fit into
> a 1000 A box.
>
> ...dac
>
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>
--
WANG,YING
Mechanical and Aerospace Engineering
University of Florida
Office: NEB 139
TEL: 001-352-846-3030
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Received on Wed May 14 2008 - 06:07:24 PDT
