[gmx-users] Re: Simulating crystalls

[Yang Ye]

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

http://amber.scripps.edu/Questions/ewald.html

Yang Ye