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.