it isn't clear that this is an amber problem.
did you check to see if the job is still running?
does your amber installation pass the test cases?
On Fri, Jan 28, 2011 at 8:58 AM, Hirdesh Kumar <hirdesh.iitd.gmail.com> wrote:
> Hi All,
> I am tying to heat my system (protein + bound cofactor) slowly. I am using
> ntt =3 with gamma_ln = 1.0, Below mentioned is the script which I am using.
>
>
>
> Heating the system linearly with weak restraints
> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> cut = 12,
> ntr = 1,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> ig = 20933
> gamma_ln = 1.0, nmropt=1,
> nstlim = 50000, dt = 0.002
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> &wt TYPE='TEMP0', istep1=0, istep2=40000,
> value1=0.1, value2=300.0, /
> &wt TYPE='DUMPFREQ',ISTEP1=10, /
> &wt TYPE='END' /
> Keep protein fixed
> 5.0
> RES 1 339
> END
> END
>
> The equilibration runs fine upto 9100 steps. After that there is* no change
> in the mdout file* but the sander job is running. Previously I didnt
> included Ig value in my script so I thought that it may be due to Ig value
> as I am using ntt=3. Next time I added the Ig value (a random number) but
> this time also the run is upto 7100 steps after that there is no change in
> the mdout file.
>
> Below mentioned is the last line of my output file:
>
> NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 49.27 PRESS =
> 0.0
> Etot = -211822.1441 EKtot = 5837.1249 EPtot =
> -217659.2690
> BOND = 323.1122 ANGLE = 956.0308 DIHED =
> 3200.9235
> 1-4 NB = 1056.0283 1-4 EEL = 14174.4148 VDWAALS =
> 35009.8809
> EELEC = -272523.6263 EHBOND = 0.0000 RESTRAINT =
> 143.9667
> EAMBER (non-restraint) = -217803.2357
> Ewald error estimate: 0.3030E-04
> ------------------------------------------------------------------------------
>
> NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
> ===============================================================================
>
> NSTEP = 7100 TIME(PS) = 14.200 TEMP(K) = 50.36 PRESS =
> 0.0
> Etot = -211664.7202 EKtot = 5966.1111 EPtot =
> -217630.8314
> BOND = 312.2514 ANGLE = 957.5403 DIHED =
> 3192.0819
> 1-4 NB = 1062.4902 1-4 EEL = 14166.2999 VDWAALS =
> 34826.4805
> EELEC = -272299.1537 EHBOND = 0.0000 RESTRAINT =
> 151.1782
> EAMBER (non-restraint) = -217782.0095
> Ewald error estimate: 0.2147E-04
> ------------------------------------------------------------------------------
>
> NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
> ===============================================================================
>
>
>
> Please suggest me where I am wrong..
>
> Thanks
> Hirdesh
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>
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Received on Fri Jan 28 2011 - 06:30:05 PST
