Dr. van der Spoel, Thanks for your time! If you have time, I am wondering about your comment that for epsilon_surface, "zero means in fact infinity and this is the default." Does this mean that there is an error in the manual? The manual's entry for epsilon_surface (http://manual.gromacs.org/current/online/mdp_opt.html#ewald) says, "The default value of zero means it is turned off", which seems to imply that the default is "no surrounding dielectric" rather than "surrounding dielectric constant of infinity."
Also, in looking at the paper on which the 3dc is based, it seems that your memory is correct: the 3dc only affects the dipole correction. Still, the manual's promise that epsilon_surface does not affect the slab 3DC variant of the long range corrections is true. I guess that this means that the contribution of epsilon_surface is turned off in the code when the 3dc is used? Thanks! Andrew DeYoung Carnegie Mellon University > No, zero means in fact infinity and this is the default. Only for very special cases should you change this. > The 3dc only affects the dipole correction if I remember correctly. If you use it a refernce to a paper appears in your log file. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
