Hello,
Could you please give some suggestions about the
following results from NMR refinement? Please note
that the final temperature did not get down.
NMR restraints: Bond = 0.045 Angle = 0.000
Torsion = 0.000
===============================================================================
KE Trans = 0.0000 KE Rot = 0.0000
C.O.M. Vel = 0.000000
Translational and rotational motion removed
KE Trans = 0.0000 KE Rot = 0.0000
C.O.M. Vel = 0.000000
NSTEP = 25500000 TIME(PS) = 51000.000 TEMP(K) =
300.12 PRESS = 0.0
Etot = -3.6034 EKtot = 131.5073
EPtot = -135.1107
BOND = 14.3660 ANGLE = 31.2107
DIHED = -38.5324
1-4 NB = 31.3981 1-4 EEL = 1137.6468
VDWAALS = -48.7326
EELEC = -775.5911 EGB = -486.9164
RESTRAINT = 0.0400
EAMBER (non-restraint) = -135.1508
------------------------------------------------------------------------------
NMR restraints: Bond = 0.040 Angle = 0.000
Torsion = 0.000
===============================================================================
A V E R A G E S O V E R ******* S T E P S
NSTEP = 25500000 TIME(PS) = 51000.000 TEMP(K) =
300.00 PRESS = 0.0
Etot = 7.4890 EKtot = 131.4513
EPtot = -123.9623
BOND = 16.9644 ANGLE = 37.1895
DIHED = -37.3689
1-4 NB = 31.7014 1-4 EEL = 1137.2631
VDWAALS = -48.3298
EELEC = -772.6729 EGB = -488.7817
RESTRAINT = 0.0725
EAMBER (non-restraint) = -124.0348
------------------------------------------------------------------------------
NMR restraints: Bond = 0.040 Angle = 0.000
Torsion = 0.000
===============================================================================
R M S F L U C T U A T I O N S
NSTEP = 25500000 TIME(PS) = 51000.000 TEMP(K) =
2.76 PRESS = 0.0
Etot = 20.6099 EKtot = 1.2082
EPtot = 20.6382
BOND = 4.9885 ANGLE = 11.0350
DIHED = 2.4191
1-4 NB = 1.0761 1-4 EEL = 3.4872
VDWAALS = 1.1887
EELEC = 7.6886 EGB = 4.5218
RESTRAINT = 0.1162
EAMBER (non-restraint) = 20.5220
------------------------------------------------------------------------------
My annealing file for sugar is as follows.
&cntrl
ntwx = 500, ntpr = 500, ntwe = 500, ntwv = 500,
ntt = 1, temp0 = 300.0, tempi = 5.0, tautp = 1.0,
igb = 1,
scnb = 2.0, scee = 1.2, dielc = 1, cut = 100.0,
ntb = 0, ntc = 2, ntf = 2,
nstlim = 25500000, dt = 0.0020,
ntp = 0,
ibelly = 0, ntr = 0,
imin = 0, irest = 0, ntx = 1, nmropt = 1,
/
&wt
type = 'TEMP0', istep1 = 1, istep2 = 250000, value1
= 5.0, value2 = 300.0, /
&wt
type = 'TEMP0', istep1 = 250001, istep2 = 25250000,
value1 = 300.0, value2 = 300.0, /
&wt
type = 'TEMP0', istep1 = 25250001, istep2 =
25500000, value1 = 300.0, value2 = 5.0, /
&wt
type='END' /
LISTOUT=POUT
DISANG=RST
Wenyong
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Received on Sun Sep 30 2007 - 06:07:17 PDT
