On Tue, Oct 27, 2015 at 10:03 AM, Fabian gmail <fabian.glaser.gmail.com>
wrote:
>
> this is the las step of the first 5 ns
>
> NSTEP = 2500000 TIME(PS) = 5600.000 TEMP(K) = 300.45 PRESS =
> 18.4
> Etot = -237462.0603 EKtot = 61305.5273 EPtot =
> -298767.5876
> BOND = 2109.8343 ANGLE = 5811.6787 DIHED =
> 8549.7911
> 1-4 NB = 2991.7893 1-4 EEL = 44880.8758 VDWAALS =
> 34038.3809
> EELEC = -397553.7075 EHBOND = 0.0000 RESTRAINT =
> 403.7698
> EAMBER (non-restraint) = -299171.3574
> EKCMT = 26295.0548 VIRIAL = 25891.9488 VOLUME =
> 1015249.7295
> Density =
> 0.9997
>
> And this is the first of next run, using the same input exaxtly and the
> .rst file you can see the energy is lower….
>
> NSTEP = 5000 TIME(PS) = 5610.000 TEMP(K) = 299.99 PRESS =
> 123.8
> Etot = -238869.6914 EKtot = 61211.6992 EPtot =
> -300081.3906
> BOND = 2207.0869 ANGLE = 5651.6540 DIHED =
> 8487.2619
> 1-4 NB = 2978.0329 1-4 EEL = 44929.7915 VDWAALS =
> 34412.9426
> EELEC = -398938.7728 EHBOND = 0.0000 RESTRAINT =
> 190.6124
> EAMBER (non-restraint) = -300272.0030
> EKCMT = 26243.7459 VIRIAL = 23549.8423 VOLUME =
> 1007578.4884
> Density =
> 1.0073
>
>
These two printouts are separated by 10 ps, and the energy difference is
quite small.
This looks perfectly reasonable to me.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 27 2015 - 09:00:05 PDT
