Title of article :
Calculation of excess free energy from the averaged effective acceptance ratio for the Lennard-Jones fluid and the inverse twelve fluid
Author/Authors :
Do Hong، نويسنده , , Seung and Shik Jhon، نويسنده , , Mu، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
4
From page :
79
To page :
82
Abstract :
The method of calculating the excess Helmholtz free energy from the averaged effective acceptance ratio is applied to the Lennard-Jones fluid and the inverse twelve fluid. The excess entropy is calculated directly from the average of the effective acceptance ratio through the Metropolis Monte Carlo simulation. This method does not need any reference system. This method is easy to implement. This method is an efficient method for calculating the free energy. The results of this method were satisfactory compared with other methods. This method can be applied directly to molecular dynamics simulation.
Journal title :
Chemical Physics Letters
Serial Year :
1997
Journal title :
Chemical Physics Letters
Record number :
1781373
Link To Document :
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