[gmx-users] Warning while using g_bar

[bipin singh]

Thanks for your reply Szilard Pal.


On Wed, Nov 27, 2013 at 7:34 PM, Szilárd Páll <pall.szilard at gmail.com>wrote:

> On Wed, Nov 27, 2013 at 3:27 AM, bipin singh <bipinelmat at gmail.com> wrote:
> > Hi all,
> >
> > While using g_bar I get the following warning for the below mentioned
> > result. I know it is due to -ve entropy, but what "-0.00" denote ....
>
> That's just the nature of floating point numbers:
> http://en.wikipedia.org/wiki/Signed_zero
>
> Cheers,
> --
> Szilárd
>
> >
> > WARNING: Some of these results violate the Second Law of Thermodynamics:
> >          This is can be the result of severe undersampling, or (more
> likely)
> >          there is something wrong with the simulations.
> >
> >
> > ####################################################################
> > Samples in time interval: 0.000 - 1000.000
> > Removing samples outside of: 500.000 - 1000.000
> >
> > Temperature: 300 K
> >
> > Detailed results in kT (see help for explanation):
> >
> >  lam_A  lam_B      DG   +/-     s_A   +/-     s_B   +/-   stdev   +/-
> >  0.000  0.050    0.42  0.00   -0.00  0.00   -0.00  0.00    0.01  0.00
> >  0.050  0.100    0.42  0.00    0.00  0.00    0.00  0.00    0.01  0.00
> >  0.100  0.200    0.84  0.00   -0.00  0.00   -0.00  0.00    0.03  0.00
> >  0.200  0.300    0.84  0.00    0.00  0.00    0.00  0.00    0.03  0.00
> >  0.300  0.400    0.84  0.00   -0.00  0.00   -0.00  0.00    0.03  0.00
> >  0.400  0.500    0.84  0.00    0.00  0.00    0.00  0.00    0.03  0.00
> >  0.500  0.600    0.84  0.00   -0.00  0.00   -0.00  0.00    0.03  0.00
> >  0.600  0.700    0.84  0.00    0.00  0.00    0.00  0.00    0.03  0.00
> >  0.700  0.800    0.84  0.00    0.00  0.00    0.00  0.00    0.03  0.00
> >  0.800  0.900    0.84  0.00   -0.00  0.00   -0.00  0.00    0.03  0.00
> >  0.900  1.000    0.84  0.00    0.00  0.00    0.00  0.00    0.02  0.00
> >
> >
> > ################################################################
> >
> > --
> >
> >
> >
> > *--------------------Thanks and Regards,Bipin Singh*
> > --
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-- 



*--------------------Thanks and Regards,Bipin Singh*