On Fri, Apr 22, 2011, nicholus bhattacharjee wrote:
> Thank you for an quick reply. As mentioned earlier I
> have used low force constant and very high value of r4. Still I am not able
> to restrain the distance.
Can you say (again?) what you evidence is that you are not restraining the
distance? With this input:
> # 111 VAL QQG 276 WAT O 1.8
> &rst
> ixpk= 0, nxpk= 0, iat=1735,2946, r1= .00, r2= .00, r3= 1.80, r4=
> 100000.00,
> rk2=0.0, rk3=10, ir6=1, ialtd=1,
> &end
there will be no lower bound, but the distance should never get much greater
than 1.8 Ang. A 1 Ang. violation would lead to a penalty of 10 kcal/mol.
What does your distance vs time output look like?
It's often helpful to set LISTIN=POUT to double check on your input. There
is no reason to set either ir6 or ialtd here, although I don't think they
should hurt.
As Carlos suggested, a short run with ntpr=1 is also very often helpful.
> NMR restraints: Bond = 1452.510 Angle = 0.000 Torsion = 0.000
> What dose this Bond value gives?
This is the total energy of the distance restraints. "Bond" is a bad word
here.
....dac
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Received on Fri Apr 22 2011 - 06:00:05 PDT
