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.
