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.war...@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, <battis...@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 battis...@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 battis...@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-requ...@gromacs.org. -- 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-requ...@gromacs.org.
