From owner-nwchem-users@emsl.pnl.gov Wed May 17 11:05:51 2006
Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1])
	by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k4HI5o5m025959
	for <nwchem-users-outgoing-0915@odyssey.emsl.pnl.gov>; Wed, 17 May 2006 11:05:50 -0700 (PDT)
Received: (from majordom@localhost)
	by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k4HI5oZf025958
	for nwchem-users-outgoing-0915; Wed, 17 May 2006 11:05:50 -0700 (PDT)
Date: Wed, 17 May 2006 11:05:48 -0700
From: "Valiev, Marat" <marat.valiev@pnl.gov>
Subject: RE: [NWCHEM] how to restart QM/MM saddle optimization in the middle of
 previous run.
To: JunJun Liu <ljjlp03@gmail.com>, nwchem-users@emsl.pnl.gov
Message-id: <42C7E766869C42408F0360B7BF0CBD9B01065444@pnlmse27.pnl.gov>
MIME-version: 1.0
X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0
Content-type: text/plain; charset=us-ascii
Thread-Topic: [NWCHEM] how to restart QM/MM saddle optimization in the middle
 of previous run.
Thread-Index: AcZ1cnE/64uUXl0uTayZIkj/11TbigEaLF3w
Content-class: urn:content-classes:message
X-MS-Has-Attach: 
X-MS-TNEF-Correlator: 
X-OriginalArrivalTime: 17 May 2006 18:05:49.0411 (UTC)
 FILETIME=[872A7330:01C679DC]
Content-Transfer-Encoding: 8bit
X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k4HI5oEZ025955
Sender: owner-nwchem-users@emsl.pnl.gov
Precedence: bulk

You cannot automatically restart from step 100 and the restart file
contains the latest geometry (in your case step 300).
Assuming you have coordinates for step 100 there are two options
1) you can manually enter coordinates in the pdb file and rerun prepare
to generate
new restart file 
2) you can add named geometry block to your input file and then load it
in the qmmm block. This is a undocumented feature 
and one has to be very careful to ensure consistency( atom ordering,
number of atoms, ...).

Here is an example. Keywords noautoz noautosym nocenter are important,
"foo" is the name of the geometry

.....

geometry foo noautoz noautosym nocenter
....
end


qmmm
geom foo
...
end



Best regards,

**********************************************
* Marat Valiev                               *
* Senior Research Scientist                  *
* Molecular Sciences Software Group (NWChem) *
* MSIN:K8-91                                 *
* (509)376-2514 Fax(509)376-0420             *
* marat.valiev@pnl.gov                       *
**********************************************
-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of JunJun Liu
Sent: Thursday, May 11, 2006 7:03 PM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] how to restart QM/MM saddle optimization in the middle
of previous run.

Hi all,

I'm doing a QM/MM calculation. I want to restart a saddle transition
state search from one step in the middle of previous saddle calculation.
I did a saddle calculation and it terminated after reached 300 step.
Then I want to restart it by reading the geometry at step100 instead of
at step300. Is it possible to do so in NWChem? If yes, how? It would be
highly appreciated for any advices/helps!

Best Regards!

Liu

--
JunJun Liu

College of Chemistry
Central China Normal University
WuHan   430079
P.R. China