Hi
Thanks, Ruchika and Case for the help.
Last restart file showed ligand far from the protein cavity.
making a new restart file using autoimage command solved the issue.
Regards
On Wed, Mar 7, 2018 at 12:43 PM, Ruchika Bhat <ruchikabhat31.gmail.com>
wrote:
> 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 Wed Mar 07 2018 - 03:00:02 PST
