[gmx-users] Re: Simulating crystalls
leafyoung81-group at yahoo.com
Wed May 24 17:53:07 CEST 2006
Mark Abraham <Mark.Abraham at ...> 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.
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
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