[gmx-users] Applying a Lennard-Jones Gauss potential function for TIP5P water

Andrish Reddy areddy at csir.co.za
Thu Apr 18 13:31:52 CEST 2013


I am simulating a box of TIP5P waters and I would like to know if it is possible to change the standard LJ potential function to a more complex one (LJ-Gauss), while keeping the coulombic interaction standard. The custom potential will act between the oxygen atoms only and has the form: 
eps*[(sig/r)^12 - 2*(sig/r)^6] - epsG*[exp-(((r-rG)^2) / (2*sigG^2))] where epsG, sigG and rG are new parameters. 

Can this be accomplished using tables, a custom force field / topology, or other? 
I would appreciate any suggestions relating to how this can be done.


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