You can check the last pdb generated and use *autoimage* for generating new
restart file in case of any discrepancy in the pdb.
Take the autoimaged new restart file to rerun the simulations may be that
will fix the error of *NMR restraints: Bond=***********
Good Luck!
Ruchika Bhat
Research Scholar
Department of Chemistry
IIT Delhi
On Wed, Mar 7, 2018 at 5:23 AM, David A Case <david.case.rutgers.edu> wrote:
> On Tue, Mar 06, 2018, Abhilash J wrote:
> >
> > =============================================================
> > NSTEP = 1 TIME(PS) = 567820.002 TEMP(K) = 320.28 PRESS =
> > -9.7
> > Etot = 1515575.3180 EKtot = 133929.7344 EPtot =
> > 1381645.5836
> > BOND = 4274.5699 ANGLE = 11446.5975 DIHED =
> > 17453.5927
> > 1-4 NB = 5080.8066 1-4 EEL = 62404.6045 VDWAALS =
> > 78331.1990
> > EELEC = -799224.4358 EHBOND = 0.0000 RESTRAINT =
> > 2001878.6492
> > EAMBER (non-restraint) = -620233.0656
> > EKCMT = 54808.4105 VIRIAL = 55242.9365 VOLUME =
> > 2077945.3372
> > Density =
> > 1.0035
> > ------------------------------------------------------------
> ------------------
> >
> > NMR restraints: Bond =********* Angle = 0.000 Torsion =
> 0.000
> ^^^^^^^^^^
>
> Your problem appears to be entirely in the NMR bond restraints. Make
> sure that these are appropriate for the starting configuration. You can
> use the "LISTIN=POUT" option to get a detailed view of each restraint on
> the input file, and see if you can figure out which one(s) are causing
> the problems.
>
> ....good luck....dac
>
>
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Received on Tue Mar 06 2018 - 23:30:02 PST
