From owner-chemistry@ccl.net Sun Jan 18 07:40:01 2009
From: "Lukasz Cwiklik cwiklik .. gmail.com" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: Water Molecule Simulation
Message-Id: <-38454-090118073735-30370-NJCERXyXLJgcOr6eoKMvog[]server.ccl.net>
X-Original-From: Lukasz Cwiklik <cwiklik,+,gmail.com>
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Date: Sun, 18 Jan 2009 13:33:10 +0200
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Sent to CCL by: Lukasz Cwiklik [cwiklik:_:gmail.com]
On Sat, Jan 17, 2009 at 1:57 AM, Kianoush Mirsanaei
k.mirsanaie!=!yahoo.com <owner-chemistry#ccl.net> wrote:
>
> Sent to CCL by: "Kianoush  Mirsanaei" [k.mirsanaie()yahoo.com]
> Hello Everybody,
>
> I am asking if anybody can advise me with the fortran code of water molecules simulation(To calculate forces and potential).

Dear Kianoush,
If you want to make MD or MC simulations of water try Gromacs or
TINKER (both free and written in Fortran).
If you want to calculate intermolecular potentials - just find it in
the literature,
at the beginning, take a look at:
http://www.lsbu.ac.uk/water/molecule.html
and:
http://www.lsbu.ac.uk/water/models.html
and references therein.

Best,
Lukasz

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


From owner-chemistry@ccl.net Sun Jan 18 22:57:01 2009
From: "xunlei ding dingxunlei=gmail.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: [g03] How to read MP2 density from the check file?
Message-Id: <-38455-090118225030-7102-7LRjA6x37X9Brs2cSjYLPg^-^server.ccl.net>
X-Original-From: xunlei ding <dingxunlei-x-gmail.com>
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Date: Mon, 19 Jan 2009 11:50:18 +0800
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Sent to CCL by: xunlei ding [dingxunlei..gmail.com]
Dear CCLers,

I have a problem when using g03 about mp2 density.
Using "#mp2 density" I can get the mp2 density.
But when I use the checkpoint file to do more population calculations,
I must use "guess=read, density" to generate the mp2 density again.
If I use "guess(read, only)", it will use the SCF density.

How can I save the mp2 density to the checkpoint file and/or how can I
read the mp2 density from previous calculaitons?

Thank you very much!

Ding