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

[Dallas Warren]

Possibly http://manual.gromacs.org/documentation/current/reference-manual/special/tabulated-interaction-functions.html
?

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.

On Tue, 21 May 2019 at 05:06, <battistia at libero.it> wrote:
>
> 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
> > >
> > >
> > >
> > >
> > >
> > >     >
> >
> >
> >
>
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.