Dear Dr. :
Thanks a lot for your detailed explanation and several useful suggestions .I tried it again ,I found the computer can calculated if I removed ntr=1 and just keep nmropt=1 in my input file,but the strange things happened again,the NMR restraint seems just took effect in the first few steps ,cound you tell me where I went wrong in my input,I really felt very bad about this problem ,thank you very much!
my input:
Stage 1 heating of 1o86 0 to 50K
&cntrl
imin=0,irest=0,ntx=1,
nstlim=5000,dt=0.001,
ntc=2,ntf=2,
ntt=3,gamma_ln=1.0,
tempi=0.0,temp0=50.0,
ntb=1,cut=8,
nmropt=1,
ntpr=250,ntwx=500,ntwr=500,
/
&wt type='REST',istep1=0,istep2=5000,
value1=1.0,value2=1.0,
/
&wt type='END' ,
/
LISTOUT=RST.out
DISANG=dis.RST
---------------- dis.RST-----------
#DISTANTENT.FILE
&rst
ixpk= 0, nxpk= 0, iat= 9292, 7786, r1= 1.20, r2= 1.50, r3= 2.00, r4= 5.00, rk2=10.0, rk3=10.0, ir6=1,
/
Outputfile :
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -354165.8192 EKtot = 0.0000 EPtot = -354165.8192
BOND = 323.2417 ANGLE = 1484.8635 DIHED = 2630.5202
1-4 NB = 1853.1531 1-4 EEL = 23829.9363 VDWAALS = 62903.2679
EELEC = -447237.1261 EHBOND = 0.0000 RESTRAINT = 46.3241
EAMBER (non-restraint) = -354212.1433
Ewald error estimate: 0.1509E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 46.324 Angle = 0.000 Torsion = 0.000
NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 16.33 PRESS = 0.0
Etot = -300871.8202 EKtot = 2700.2781 EPtot = -303572.0983
BOND = 374.7332 ANGLE = 1603.3394 DIHED = 2663.7262
1-4 NB = 1865.1801 1-4 EEL = 23834.0649 VDWAALS = 46987.7396
EELEC = -380900.8816 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.3079E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 25.26 PRESS = 0.0
Etot = -298494.3179 EKtot = 4176.6006 EPtot = -302670.9184
BOND = 408.2542 ANGLE = 1694.0090 DIHED = 2691.5324
1-4 NB = 1886.3935 1-4 EEL = 23852.1110 VDWAALS = 48006.3952
EELEC = -381209.6138 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2284E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
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Received on Wed Oct 28 2009 - 07:00:02 PDT
