The 'ambmask' program is here to help you with this.
ambmask -p prmtop -c inpcrd -prnlev [0|1|2|3] -out [format] -find maskstr
prmtop : amber topology
inpcrd : amber (restrt) coordinates
prnlev : amount of (debugging) info printed
format : output format: short|pdb|amber
maskstr : mask string expression (put it in quotes
if spaces or special shell chars present)
Try your mask and see if it selects the atoms that you want selected.
HTH,
Jason
On Sat, Apr 14, 2012 at 12:42 AM, Albert <mailmd2011.gmail.com> wrote:
> Hello:
> I am going to restrain my ligand (no. 288) and the backbone of the
> protein (1-287) and I am wondering is it correct with following expression?
>
> ntr=1, restraintmask=':288|:1-287.CA,C,N',
>
> thank you very much
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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 Sat Apr 14 2012 - 09:00:06 PDT
