Hello! I am using gromacs for coarse grained systems. I have the need to represent breakable bonds. I have been using tabulated lennard-jones-cosine potentials with bonded interactions but now there is a need for proper non-bonded interactions on specific pairs.
I have went through the manual but there seems to be very limited information on 'pair' interactions. Normally, I set my functypes to 8 or 9 for bonds, angles and dihedrals, and name the tables accordingly (table_b1.xvg etc.) I also have tabulated non-bonded interactions which I set up in the .mdp file. I have their tables with the appropriate names such as (table_S_P.xvg etc.). When I run mdrun with no special parameters, everything works nicely with all these things. I understand how I can add pair interactions in the topology file, but the function types are limited to 1 or 2, which I don't want to use. I want to use a tabulated potential. I understand that there is an option -tablep in mdrun, but I can't seem to understand how the whole thing works. So I want to have tabulated non-bonded interactions between specific pairs of (super)atoms. Is this possible and how should I go about doing that? Thanks in advance. I have been working on this project for a year, occasionally lurking on the mail list archives. This is the first mail I am sending. I truly appreciate the effort that is put into making and supporting this code. Cheers to you all. Murat -- 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
