Dear Mark Of course I agree with you but some times general knowledge is better than just solving a specific problem :-)
In any case, many thanks for your answer and your time Best Regards, Chrysostomos --- Στις Παρ., 22/10/10, ο/η Mark Abraham <mark.abra...@anu.edu.au> έγραψε: Από: Mark Abraham <mark.abra...@anu.edu.au> Θέμα: Re: [gmx-users] LJ cut-off distance Προς: "Discussion list for GROMACS users" <gmx-users@gromacs.org> Ημερομηνία: Παρασκευή, 22 Οκτώβριος 2010, 18:27 On 23/10/2010 2:08 AM, C. Batistakis wrote: Dear Justin Actually, what I want to do is to kill the attraction part of the LJ substrate-polymer interaction. So, I was thinking to put the cut-off equal the 1,12σ (point with the lowest energy). Mentioning the real objective, as well asking about a form of its solution is often productive :-) Do you have any other idea how can I have only the repulsion part? If not, can you suggest me a further reading about how to use tabulated potentials? http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials and several places in the manual. I think you want to use energy group tables, and to modify the functional form for only substrate-polymer energy group. Mark -Many thanks, Chrysostomos --- Στις Παρ., 22/10/10, ο/η Justin A. Lemkul <jalem...@vt.edu> έγραψε: Από: Justin A. Lemkul <jalem...@vt.edu> Θέμα: Re: [gmx-users] LJ cut-off distance Προς: "Discussion list for GROMACS users" <gmx-users@gromacs.org> Ημερομηνία: Παρασκευή, 22 Οκτώβριος 2010, 17:51 C. Batistakis wrote: > Dear all > > I have a system of polymer chains between 2 substrates. The substrates are FCC lattices consisting of Lennard-Jones particles. > I would like to know if it’s possible to handle individually the cut-off distances of the LJ interactions in the system > > For example, I would to use one cut-off distance for the LJ interactions between the particles of the substrate but a different cut-off distance for the LJ interaction between the substrate and the polymers. Is this possible? > No. There can be only one value of rvdw. If you want custom potentials, you can use tabulated potentials, but I don't think this directly addresses what you want to do. -Justin > Many thanks in advance > > Chrysostomos > > -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -----Ακολουθεί συνημμένο----- -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists