Dear Gromacs users (and developpers) I need to use a force field, derived from ab initio methods, for which the non-bonded interactions between the different atom types is a modified 3-parameters LJ potential.
As this kind of potential is not implemented within Gromacs I am using fully tabulated user defined potentials V_i_j for the non bonded interactions between atom types i and j. The problem is that I have many different atomtypes (on the order of 20) and therefore I have to input many groups in the energygrp_table field of my mdp file. When I run grompp I have a message saying that there is a limit on the (254 if I remember correctly) on the number of groups that I can have in the energygrp_table field. -Is there a way to increase this limit (by changing a constant and then recompile) ? or is it more complicated (from the value 254 one could guess that there is some one one-byte optimization) -If the above solution is not an option, is there a "simple" way to modify the Gromacs source code to use these more advanced potentials while keeping good performances. -Any other suggestion? Thank you for your help. 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
