On Wed, 2013-12-04 at 11:41 +0000, Mike Limb wrote:
> Thanks for your reply, the reason I did the restraints in this way is I was
> having trouble using the igr and iat flags in conjunction with each other
> to setup a centre of mass restraint (and so followed an example of a
> similar setup in archives of the mailing list).
>
> Using the simpler form of the restraints as you suggested if:
>
> C1: 1996
> C2: 1998
> C3: 1992
> C4: 1965
> C5: 1962
> O5: 1975
>
> and
>
> CD: 544
>
> would a restraint file of :
>
> &rst
> r1=-500,r2=3.0,r3=3.0,r4=500,
> rk2=100,rk3=100,
> iresid=0,
> iat=-1,-1,
> igr1=1996,1998,1992,1965,1962,1975,igr2=544,
> /
I would suggest against using groups unless you have to. Aside from
being potentially confusing, it may also have performance side-effects.
I would change the above restraint file to:
&rst
r1=-500,r2=3.0,r3=3.0,r4=500,
rk2=100,rk3=100,
iresid=0,
iat=-1,544,
igr1=1996,1998,1992,1965,1962,1975,
/
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Dec 04 2013 - 05:00:02 PST
