[gmx-users] Potential energy calculations

[virk]

Dear Users,

I am try to simulate DMSO molecules. I am getting potential energy values of 

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Potential                  -28160.8          4    259.924     24.189 
(kJ/mol)

 But according to some papers average potential energy value is 49.1
(KJ/mol).

Everything else seems to match this paper (density, diffusion coefficient)
except potential energy.

Am I missing something over here or my system is wrong.

I would be very thankful for your help and time.

Amninder Virk




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