why do you say it failed? did you measure the distance and find that it
moved outside the restraint region?
2009/10/28 xuemeiwang1103 <xuemeiwang1103.163.com>
>
>
>
> 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 - 14:00:03 PDT
