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 - 16:00:04 PST
