From owner-chemistry@ccl.net Thu Nov 27 07:22:00 2008
From: "Lukasz Cwiklik cwiklik_-_gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Ewald Sum
Message-Id: <-38187-081127071030-17871-Lm5wtjObSnVrqOX+nYP6fA|a|server.ccl.net>
X-Original-From: "Lukasz Cwiklik" <cwiklik() gmail.com>
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Date: Thu, 27 Nov 2008 14:03:31 +0200
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Sent to CCL by: "Lukasz Cwiklik" [cwiklik##gmail.com]
Dear Leyla,
Forces can be calculated from the potential energy. See Ch. 3 of Allen's book.
For this kind of questions see also the sources recommended by others
(Tristan and Paul) in this thread. Allen's book gives the best
explanation of Allen's source codes which you asked about but there is
much more newer/better books dealing with simulation methods.
Best and good luck,
Lukasz

-- 
Lukasz Cwiklik
http://cwiklik.wordpress.com


On Wed, Nov 26, 2008 at 2:53 AM, Leyla Ramin
l.ramin|-|aeromech.usyd.edu.au <owner-chemistry__ccl.net> wrote:
>
> Sent to CCL by: "Leyla Ramin" [l.ramin^^^aeromech.usyd.edu.au]
> Dear Lukasz,
> Thanks for your advise. However, The routine available is for
> calculation of potential energy With Ewald sum method. I am looking for
> a code for calculation the force with Ewald sum as well. Can you suggest
> something please.
> Regards
> Leila
>
>
> -----Original Message-----
>> From: owner-chemistry+lram5228==usyd.edu.au]~[ccl.net
> [mailto:owner-chemistry+lram5228==usyd.edu.au]~[ccl.net] On Behalf Of
> Lukasz Cwiklik cwiklik(!)gmail.com
> Sent: Tuesday, 25 November 2008 7:50 PM
> To: Leyla Ramin
> Subject: CCL: Ewald Sum
>
>
> Sent to CCL by: "Lukasz Cwiklik" [cwiklik%a%gmail.com]
> Dear Leyla,
> As the code is from Allen&Tildesley book look into the book for the
> details. Fortunately, the pages where the Ewald summation and the code
> are described are available for free at Google Books. Here is the link
> (Ch. 5.5.2, p. 156):
> http://tinyurl.com/626652
>
> Best,
> Lukasz
>
> --
> Lukasz Cwiklik
> http://cwiklik.wordpress.com
>
>
>
>
> On Tue, Nov 25, 2008 at 5:14 AM, Leyla Ramin lram5228%%usyd.edu.au
> <owner-chemistry * ccl.net> wrote:
>>
>> Sent to CCL by: "Leyla  Ramin" [lram5228[A]usyd.edu.au]
>> I am PhD student in Sydney university and I am working in molecular
> dynamic simulation, The codes in fortran language in your website in
> part:sources, allen-tildesley-book
> "http://www.ccl.net/cca/software/SOURCES/FORTRAN/allen-tildesley-book/in
> dex.shtml>"
>> is so useful for me.
>> In the "FICHE F.22.  ROUTINES TO PERFORM THE EWALD SUM" the routine is
>> so complicated to understand the method. I am wondering if I can get
> more information about this code.
>> Please kindly advise me and thanks for your consideration.
>>
>> Best Regards
>> Leyla Ramin>
>>
>>
>
>
>
> --
> Lukasz Cwiklik
> http://cwiklik.wordpress.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/spammers.txt
>
>
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