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

[battistia at libero.it]

Dear all,


by considering there is no response to my post, I suppose in gromacs there is no way to solve exactly my problem.

Also if no exactly, has anyone a kind of suggestion to go in the direction of my calcultation?

Many thanks in advance,

Anna



> Il 16 maggio 2019 alle 7.17 battistia at libero.it ha scritto:
> 
> 
> 
>     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:
>     V(r(AB))=4*eps(AB)*[(sigma(AB)/r(AB))^(12)-C*(sigma(AB)/r(AB))^(6)]
> 
>     Is it possible? How can I manage this calculation?
> 
> 
>     Many thanks,
> 
> 
>     Anna
> 
> 
> 
> 
>