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

[battistia at libero.it]

maybe I can add  the following section in the itp file (only for the A and B atom) and then vary the W(c12) factor

[ nonbond_params ]
; i   j func  V(c6) W(c12)

A  B  1  0.22617E-02  0.74158E-06


if this is ok, it is very simple!

Can I define the func 1 for the atom A and B if for the system I used the func 2 (sigma and eps rather then C6 and C12)? I suppose I can, right?

Thank you very much!

Anna


> Il 20 maggio 2019 alle 18.15 battistia at libero.it ha scritto:
> 
> 
>     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
> > 
> > 
> > 
> > 
> > 
> >     > 
> 
>      
>