Hi Gromacs users, previously I've posted my situation with a simulation and I'm still confused:
I have 3 groups of different atoms: A, B and C, and tabulated bonding and non-bonding potentials. The tabulated bonded potentials are specified in the files: table_b1.xvg table_a1.xvg table_a2.xvg table_a3.xvg Because the systems is simply this molecule: A--(B)n--C, the *.mdp file contains the following: coulombtype = user vdw-type = user energygrps = A B C energygrp_table = A B A C B B B C >From the manual and tutorials I understand that, for the non bonding part of U, I can suply a file called "table.xvg" that contains the 7 non-zero columns for r, f, f', g, g', h and h'. The file "table.xvg" must contain the functions for AB interactions and the remaining interactions must be in the files "table_A_C.xvg", "table_B_B.xvg" and "table_B_C.xvg". So, in the command line I can write: mdrun .... -table table.xvg -tableb table I'm right? As a test I have also included the file "table_A_B.xvg" (the same potential functions that "table.xvg") in the same directory, and when I look at the log file it shows that this file is readed too. I'm still unclear... how must I specify the files in an univocal way for the non bonding interactions that I want? Gromacs version: 4.0.7 Any help will be appreciated. Martin. PD: I've received some private e-mails explaining to me some issues about spam, mailing lists, private mails, etc. Thanks to all and I apologize if I've bother someone, it wasn't my intention. And for those who spontaneously shows me their support, I don't want it and I don't need it! -- 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
