On Mon, Oct 24, 2022, Matthew Guberman-Pfeffer via AMBER wrote:
>
>I noticed that the RESTRAINT ad NMR restraint energies in my output are not
>the same, even though I am only using NMR restraints. Why is this?
>
>Example:
>
> NSTEP = 9970000 TIME(PS) = 20980.000 TEMP(K) = 301.09 PRESS = 0.0
> Etot = -360161.7694 EKtot = 87999.5469 EPtot = -448161.3163
> BOND = 1717.5859 ANGLE = 4919.2560 DIHED = 7030.1272
> 1-4 NB = 1944.5783 1-4 EEL = 30719.2525 VDWAALS = 60175.8386
> EELEC = -554668.9000 EHBOND = 0.0000 RESTRAINT = 0.9453
> EAMBER (non-restraint) = -448162.2616
> EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 1450358.7196
> Density = 1.0085
> ------------------------------------------------------------------------------
>
> NMR restraints: Bond = 3.392 Angle = 0.000 Torsion = 0.000
>===============================================================================
>
I've not seen this myself. Does this happen on every step, or just after
some (large) number of steps? Can you run a 1-step simulation and set
LISTOUT=POUT? Do the individual distances look correct, and do the penalty
values add up to the value printed on the "NMR restraints" line?
....dac
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Received on Wed Oct 26 2022 - 05:30:04 PDT
