Use the "ambmask" program if you want to see what atoms are selected based
on a given mask.
HTH,
Jason
On Wed, Aug 17, 2011 at 1:19 PM, Aimin <aimin.guo.csun.edu> wrote:
> Dear Amber users,
>
> I can use the command qmmask=': residue number1, residue number2, ...' to
> specify the quantum region of a system, where the residue number is obtained
> from the term "FLAG RESIDUE_LABEL" of the prmtop file. Is it right?
>
> For example, I have built a system which consists of 10 DNA base-pairs,
> counterions, and solvent. If the 10 DNA base-pairs are treated quantum
> mechanically, I should use the command qmmask=':1-20'. Is it right?
>
> Thanks.
>
> Aimin
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Aug 17 2011 - 11:00:05 PDT
