On Tue, Nov 27, 2007, Vincent Bisetty wrote:
> Iam now trying to implement a constraint which is a flat-welled harmonic
> potential with lower and upper bounds.
> In this case lower bound is 120 and upper bound is 240 degrees.
>
> This is my restraining file (disang.rst) used for both the minimization and
> equilibration runs;
>
> &rst iat= 8, 10, 12, 18, r1=120.0,
> r2=120.0, r3=240.0, r4=240.0, rk2=50, rk3=50,
> ialtd=0, &end
> &end
> But it seems like the torsion is still out of range (120-240).
You need to have r1 < r2 and r3 < r4, otherwise you won't get any
restraints. Try setting r1 to 60 and r4 to 300.
(See the Users' Manual for a discussion of these variables.)
...dac
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Received on Wed Nov 28 2007 - 06:07:24 PST
