On 14/06/2011 4:18 AM, Rini Gupta wrote:
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?
PE is size- and method-dependent. Are you reproducing the conditions
exactly?
Mark
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