[gmx-users] Water Potential Energy

[Rini Gupta]

Dear gmx-users,

I am using GROMACS 4.5.4 to run a pure water system using SPC/E model
containing 32000 molecules. I have done the equilibration for 2 ns followed by production run of 5 ns using NPT ensemble at 300K.
I am using PME for treating electrostatic interactions (cut-off 0.9 nm).
My question is Potential Energy of the system I am getting is -46.7 kJ/mol while literature value is -41.5 kJ/mol.
Can anyone please tell me why this discrepancy is coming?


Thanks and Regards,

-------------
Dr Rini Gupta
Postdoctoral Fellow
Department of Chemistry
UBC, Vancouver
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