[gmx-users] Implementing Gupta potential - different formulism

[Gould, Anna]

Dear All,


I am looking at GROMACS for comparison to some DL_POLY results, in which a metal nanoparticle is heated in the NVT ensemble. However, the potential used is the Gupta potential, which has different terms to the generic model presented in the manual.


Is there any way of implementing this? Perhaps there is also the possibility of implementing it as a Morse potential in a similar manner as one would in the package GULP: transforming/fitting the repulsive term to a Buckingham potential with C6=0, and transform the band energy term in the Gupta potential by combining a functional form with a Baskes density? However I'm not sure of the Morse formulism to know whether this is doable.


Thanks very much,

Anna




Anna Gould

PhD Student,
Molecular Modelling and Materials Science,
University College London.