[gmx-users] control parameter on the Lennard-Jones interactions

battistia at libero.it battistia at libero.it
Thu May 16 07:25:26 CEST 2019

Dear gromacs members,

I would ask you if in gromacs is possible to add a control parameter on the Lennard-Jones interactions.
For example we have two atoms A and B and the corresponding parameters;  sigma(A), eps(A),  sigma(B), esp(B); then for the A-B interactions we have the parameters obtained with the Lorentz-Berthelot or with the geometrical average.

I would like to have a standard interaction between A or B with the other atoms of the system.  In the same time I would like to add a control parameter C on the interaction between A and B to have the following potential:

Is it possible? How can I manage this calculation?

Many thanks,


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