Mark Abraham <[EMAIL PROTECTED]> writes: > > David van der Spoel wrote: > > Gale, Ella wrote: > > > >> > >> Thanks for the advice, but my force-field has no charges and hence no > >> coulomb potential, so I want the atoms to interact with itself via the > >> Van der Waals functions. I'm using 3.2.1 at the moment and there is no > >> option to use any of the Ewald summation techniques. Is this something > >> that has been added in the most recent version? > > > > Ewald variant are only for Coulomb so far. You can use a normal cutoff > > or a shifted cutoff. > > One or two of the early PME papers describe implementation details for > LJ PME, but I am not immediately aware of a modern MD code that > implements it. If you want it, shop around. > > Mark > I got to read a note by Cheatham on PME for LJ VDW. Look for question "Is there a PME algorithm also for the VDW interactions?" in
http://amber.scripps.edu/Questions/ewald.html Yang Ye _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
