[gmx-users] Warning while using g_bar

[Szilárd Páll]

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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