Dear Gromacs users, I am using Gromacs on a system for which I have modified LJ interactions which i have to treat using fully tabulated potentials.
-Electrostatics are handled using PME. -I have User for vdwtype in my mdp options, several energy groups and matching table_X_Y.xvg files for the modified Vdw interactions. After reading the Gromacs manual I still do not understand if Gromacs can compute the long-range (beyond cut-off) dispersion correction for pressure and energy when using fully tabulated potentials. If Gromacs can do that then how is this implemented from the tabulated potential: how far do I have to tabulate, what is the influence of the table_extension parameter,....? Let's say that my potential between species X and Y is V(r) and the columns 4 to 7 of table_X_Y.xvg are: V(r) V''(r) V(r) V''(r) For the non bonded parameters I can use 0 1 or 1 0. But is this equivalent for computing the dispersion correction? Thanks for your help/comments Adrien. -- Adrien Leygue Department of Materials Science and Engineering School of Chemical Engineering National Technical University of Athens 9 Heroon Polytechniou Street Zografou Campus, Athens 157 80, GREECE Tel/Fax: +30210 772-3112 _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
