[gmx-users] Re: Simulating crystalls

Yang Ye 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.
> 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


Yang Ye

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