Subject: Re: CCL:Convergent Lattice Sum for Lennard-Jones terms

From: David van der Spoel <[email-masked]>
Date: Thu, 30 Apr 1998 09:13:46 +0200 (MET DST)

On Wed, 24 Dec 1997, bruno manunza wrote:

>I've heard about the use of convergent lattice sum for Lennard Jones
>terms in MD computations. This should have been done by Willians some
>decade ago. As far as I know, I don't remember MD simulations involving
>the use of such technique, as well as I do not know of any largely used
>MD software which implements it. Probably this is due to the peculiar
>short range nature of the LJ interactions which make this correction
>less important than the use of ewald sums for coulombic forces. Am I
>wrong?
>Do anyone has some considerations at this regard or can suggest some
>readings on this subject?
I suggest you look at the book of Hockney and Easwtwood:
@Book{Hockney81,
  author =       "R. W. Hockney and J. W. Eastwood",
  title =        "Computer simulation using particles",
  publisher =    "McGraw-Hill",
  year =         "1981",
  address =      "New York",
}

We are currently busy implementing the dispersion term in the GROMACS package:
http://rugmd0.chem.rug.nl/~gmx

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel		Biomedical center, Dept. of Biochemistry
s-mail:	Husargatan 3, Box 576,  75123 Uppsala, Sweden
e-mail: [email-masked]	www: http://zorn.bmc.uu.se/~spoel
phone:	46 18 471 4205		fax: 46 18 511 755
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++