Hi, If I want to define non bonded interactions in my top. I already have the sigma and epsi values. What I wanted to do is to to use combination rule 2, then how should I write the pairs part?
ai aj fu c0, c1, ... 1 6 1 ; CAA CBH 2 7 1 ; CBF CAG 2 8 1 ; CBF CAH 2 9 1 ; CBF OAY 3 6 1 ; CAB CBH 4 6 1 ; CAC CBH 5 10 1 ; OAW CBJ So does the function here means the combination rule, or I need to define it in [defaults] ? if it is the latter, then what does the functions means here? The value i need to put here for c0 and c1 then should be sigma and epsi, right? Thank you so much for your answer in advance! -- Yanmei Song Department of Chemical Engineering ASU _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
