Hello,
Here is my result of annealing with NMR refinement. Could you please give me some suggestions about this ?
The structure is a glycolipd with five sugars. I input all the distance restrains this time. I did double check my assignments of NOESY.
&cntrl
ntwx=500, ntpr=500, ntwe=500, ntwv=500,
ntt=1, temp0=1000.0, tempi=5.0,
igb=1, saltcon=0.05, offset=0.13,
scnb=2.0, scee=1.2, dielc=80, cut=100.0,
ntb=0, ntc=2, ntf=2,
nstlim=100000, dt=0.0020,
vlimit=10, rgbmax=30.0,
ntp=0,
ibelly=0, ntr=0,
imin=0, irest=0, ntx=1, nmropt=1,
/
&wt type='TEMP0', istep1=1, istep2=5000, value1=5.0, value2=1000.0,
/
&wt type='TEMP0', istep1=5001, istep2=10000, value1=1000, value2=1000.0,
/
&wt type='TEMP0', istep1=10001, istep2=100000, value1=1000.0, value2=5.0,
/
&wt type='TAUTP', istep1=0, istep2=10000,value1=0.2, value2=0.2,
/
&wt type='TAUTP', istep1=10001,istep2=18000,value1=4.0, value2=2.0,
/
&wt type='TAUTP', istep1=18001,istep2=88000,value1=1.0, value2=1.0,
/
&wt type='TAUTP', istep1=88001,istep2=98000,value1=0.5, value2=0.5,
/
&wt type='TAUTP', istep1=98001,istep2=100000,value1=0.01, value2=0.05,
/
&wt type='REST', istep1=0,istep2=10000,value1=0.1, value2=1.0,
/
&wt type='REST', istep1=10001,istep2=100000,value1=1.0, value2=1.0,
/
&wt
type='END'/
LISTOUT=POUT
DISANG=RST.dist
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 = 100000 TIME(PS) = 400.000 TEMP(K) = 5.83 PRESS = 0.0
Etot = 113.8921 EKtot = 2.5555 EPtot = 111.3366
BOND = 16.6879 ANGLE = 67.8741 DIHED = -21.9361
1-4 NB = 45.8247 1-4 EEL = 1142.0964 VDWAALS = -32.7528
EELEC = -762.9891 EGB = -540.2703 RESTRAINT = 196.8019
EAMBER (non-restraint) = -85.4652
------------------------------------------------------------------------------
NMR restraints: Bond = 196.802 Angle = 0.000 Torsion = 0.000
===============================================================================
A V E R A G E S O V E R 100000 S T E P S
NSTEP = 100000 TIME(PS) = 400.000 TEMP(K) = 534.38 PRESS = 0.0
Etot = 487.3202 EKtot = 234.1512 EPtot = 253.1690
BOND = 50.0900 ANGLE = 142.9896 DIHED = -6.9437
1-4 NB = 51.7259 1-4 EEL = 1136.9617 VDWAALS = -26.4569
EELEC = -738.2782 EGB = -555.6497 RESTRAINT = 198.7303
EAMBER (non-restraint) = 54.4387
------------------------------------------------------------------------------
NMR restraints: Bond = 196.802 Angle = 0.000 Torsion = 0.000
===============================================================================
R M S F L U C T U A T I O N S
NSTEP = 100000 TIME(PS) = 400.000 TEMP(K) = 302.00 PRESS = 0.0
Etot = 206.9585 EKtot = 132.3282 EPtot = 81.9477
BOND = 17.2825 ANGLE = 37.8038 DIHED = 9.1470
1-4 NB = 5.2395 1-4 EEL = 12.7741 VDWAALS = 5.7178
EELEC = 18.2675 EGB = 11.5462 RESTRAINT = 22.5727
EAMBER (non-restraint) = 59.3750
------------------------------------------------------------------------------
Thanks in advance !
Wenyong
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Received on Sun Jan 20 2008 - 06:07:20 PST
