Hi,
I cant see any particular problem with input parameters. I think this may be
due to some twist in initial crystal structure. If you think your starting
structure is a good one, it is most try to quilibrate with restraints on the
coordinates. Once the system is equilibrated at 298K, you can remove the
constraints, but be sure that your structure is still pretty close to the
starting one.
Vlimit errors are not necessarily something to worry about, but you should
certainly check that your structure is still in good shape.
Good Luck
SM :-)
On Mon, Mar 15, 2010 at 12:59 PM, Pallavi Mohanty <pallavipmohanty.gmail.com
> wrote:
> Hello all,
> Running equilibration and taken below mentioned parameters
> imin = 0,
> ntx = 1,
> ntb = 1,
> scnb=2, scee=1.2,
> dielc=2,
> cut = 16,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> gamma_ln = 1.0,
> nstlim = 100000, dt = 0.001,
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> after each run its giving an output as NSTEP = 800 TIME(PS) =
> 0.800 TEMP(K) = 498.77 PRESS = 0.0
> Etot = 14702.7141 EKtot = 45245.1250 EPtot =
> -30542.4109
> BOND = 7777.3361 ANGLE = 11167.4726 DIHED =
> 4271.4812
> 1-4 NB = 1833.3012 1-4 EEL = 5701.1018 VDWAALS =
> -3104.8477
> EELEC = -58188.2561 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.5280E-05
>
> ------------------------------------------------------------------------------
>
> vlimit exceeded for step 800; vmax = 36.1486
> vlimit exceeded for step 801; vmax = 24.1706
> vlimit exceeded for step 802; vmax = 259.5763
> vlimit exceeded for step 803; vmax = 24.2270
> vlimit exceeded for step 804; vmax = 21.3719
> vlimit exceeded for step 805; vmax = 22.9561
> Do revert me where i am lacking.Thanks in advance
>
>
> --
> Regards,
>
> Pallavi Mohanty
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Received on Mon Mar 15 2010 - 01:00:04 PDT
