On Fri, Apr 16, 2010 at 7:15 AM, Jio M <jiomm.yahoo.com> wrote:
> Dear users,
>
>
>
> I have joined chiral residue with a peptide bond to
> another residue. As I did annealing the configuration changed at the
> chiral center as expected. So I want to apply chiral restraints to the
> chiral center and want peptide bond to be trans
>
> I have seen by command make_CHIRAL_RST for normal protein pdb.
>
> &rst iat=23,22,3,2,
>
>
> r1=150., r2=170., r3=190., r4=210., rk2 = 50., rk3=50., &end
>
This is a flat-well potential described in the manual. Values between
r1 and r2 have a harmonic restraint with force constant equal to rk2.
Values between r2 and r3 have no restraint. Between r3 and r4 have a
harmonic restraint with force constant rk3. The restraints before r1
and after r4 are linear and adjusted so that the total restraint
potential is continuous (for both the original function and 1st
derivative if I'm not mistaken).
>
>
> I am not able to get meaning of r1 r2 etc. If I am not wrong iat
> represents atom number and also they represent CA-N(of first amino
> acid)-C-CA (of second amino acid) that is CA-N--C-CA the peptide bond.
> Can I similarly do for my residues. What about r1, r2 r3 here???
You can put any atoms you want here. Again, this section (NMR
restraints) is gone over in quite a bit of detail in the amber manual.
Good luck!
Jason
>
>
>
> PLease suggest
>
>
>
> regards JIomm
>
>
>
>
>
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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 Fri Apr 16 2010 - 12:00:02 PDT
