AMBER Archive (2008)

Subject: Re: AMBER: Ewald PARAMETER RANGE WRONG

From: WANG,YING (wangying_at_ufl.edu)
Date: Mon May 12 2008 - 12:06:03 CDT

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_at_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
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
> 

--
WANG,YING
Mechanical and Aerospace Engineering
University of Florida
Office: NEB 139
TEL: 001-352-846-3030

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu