[gmx-users] Potential energy calculations

[Robert Darkins]

The potential energy of what exactly? The energy of bringing the atoms 
together to form a single DMSO molecule? If so then MD isn't appropriate 
for this type of calculation...


On 24/12/13 00:33, virk wrote:
> 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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