At some point during the output file, it prints out all of the potential
parameters. The value of restraint_wt is printed there.
Good luck!
Jason
On Thu, Nov 25, 2010 at 9:52 AM, xueqin pang <pangxueqintea.yahoo.com.cn>wrote:
> Hello everyone,
>
> I am using Amber11 to do MD simulation. In order to restraint heavy
> atoms only I set the restraint with " restraint_wt = 10.0, restraintmask
> = "(:1-206 | :359-607) & !.H=" " instead of GROUP.
> So where to check the restraint_wt in the output. I get only
> following related information in the output. So how can we can the
> restraint_wt or it is simply because I have not restraint the molecular at
> all?
>
> 5. REFERENCE ATOM COORDINATES
> Mask (:1-206 | :359-607) & !.H=; matches 1865 atoms
> EAMBER (non-restraint) = -122185.0850
>
> As for the GROUP restraint, amber will give an output as follow:
>
> ----- READING GROUP 1; TITLE:
> Hold the protein
> fixed
> GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
> GRP 1 RES 1 TO 200
> Number of atoms in this group = 3253
> ----- END OF GROUP READ -----
>
> Thanks very much with your kind help
>
> Best wishes
>
> Xueqin
>
>
>
>
>
>
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Nov 25 2010 - 08:00:03 PST
