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.
