well, I mean that j value never reaches the target and it gives a large
penalty and a deviation from the target torsion value.
this is part of the output, the final step:
NSTEP =5000000 TIME(PS) = 5000.000 TEMP(K) = 10.81 PRESS = 0.0
Etot = -8.5791 EKtot = 2.5878 EPtot = -11.1669
BOND = 3.5423 ANGLE = 24.7043 DIHED = 72.3293
1-4 NB = 16.7755 1-4 EEL = 258.1419 VDWAALS = -18.0665
EELEC = -320.3942 EGB = -53.5903 RESTRAINT = 5.3907
EAMBER (non-restraint) = -16.5576
------------------------------------------------------------------------------
=================================================
NMR restraints for step5000000
Energy (this step): Bond = 0.317 Angle = 0.000 Torsion =
5.074
Energy (tot. run) : Bond = 4.221 Angle = 0.000 Torsion =
6.912
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.931 1.043 0.924 1.073 0.003 0.012 0.015
0.066
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000
Torsion 0.661 0.793 1.204 1.272 0.561 0.712 1.106
1.180
=============================================
[...]
H VAL 2 -- HA VAL 2: 7.685 7.600 0.085 0.036 j
H ILE 7 -- HA ILE 7: 9.100 8.100 1.000 5.000 j
this is the result of LISTIN:
(it seems to me to be ok,isn't it?)
******
H ( 8)-N ( 7)-CA ( 9)-HA ( 10) NSTEP1= 0 NSTEP2= 0
R1 = 6.400 R2 = 7.400 R3 = 7.600 R4 = 8.600 RK2 = 5.000 RK3 = 5.000
Rcurr: 9.554 Rcurr-(R2+R3)/2: 2.054 MIN(Rcurr-R2,Rcurr-R3): 1.954
******
H ( 80)-N ( 79)-CA ( 81)-HA ( 82) NSTEP1= 0 NSTEP2= 0
R1 = 6.900 R2 = 7.900 R3 = 8.100 R4 = 9.100 RK2 = 5.000 RK3 = 5.000
Rcurr: 9.451 Rcurr-(R2+R3)/2: 1.451 MIN(Rcurr-R2,Rcurr-R3): 1.351
2010/12/15 case <case.biomaps.rutgers.edu>
> On Wed, Dec 15, 2010, Rossella Noschese wrote:
>
> > I already tried setting rk2 and rk3 in the final restraint,
> but..nothing!!
> > I'll try now with LISTIN=POUT.... I'll inform you.
>
> You might think about what "nothing" means: do you see a restraint energy
> when the computed J coupling is outside the range you want it to be in?
>
> ...dac
>
>
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Received on Wed Dec 15 2010 - 09:00:02 PST
