[gmx-users] Warning while using g_bar

[bipin singh]

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 ....

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.


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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


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