Hello ! I would like to have some information about how to set the coefficients for tabulated potentials.
I'm using coulombtype ewald and vdwtype user so I have to define tables for each pair of atoms (and/or one table all the rest of them) : table.xvg table_Si_O.xvg table_Si_Si.xvg table_O_O.xvg I've created these tables but I dont understand how to set the C6 and C12 coefficients : in the topology, the directive [ nonbond_params ] can be used to define C6 and C12 coefficients but only for lennard jones and buckingham potentials (I did'nt find how to set it for user tables in the manual nor in the mailing list). I've managed to run simulations by including C6 and C12 directly in the tables and define atomtypes with C6 and C12 set to 1.0 so that applying combination rule gives C6=1.0 and C12=1.0 for all pair of atoms but it would be much more convenient if the coefficients were set explicitly in the topology and not in the user tables. Thanks in advance -- ----------------------------------------------------------- David Waroquiers, Phd Student European Theoretical Spectroscopy Facility (ETSF) Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain (UCL) ----------------------------------------------------------- Address : Bâtiment Boltzmann Place Croix du Sud, 1 1348 Louvain-la-Neuve, Belgique ----------------------------------------------------------- E-mail : david.waroqui...@uclouvain.be Tel : + 32 (0)10 / 47 28 38 Fax : + 32 (0)10 / 47 34 52 ----------------------------------------------------------- -- 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/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
