From owner-nwchem-users@emsl.pnl.gov Tue Dec 11 09:45:53 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lBBHjqZW028773 for ; Tue, 11 Dec 2007 09:45:53 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lBBHjqB8028772 for nwchem-users-outgoing-0915; Tue, 11 Dec 2007 09:45:52 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.24,153,1196668800"; d="scan'208,217";a="59878128" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C83C1D.AB3C38A7" Subject: [NWCHEM] =?iso-2022-jp?B?UkU6IFtOV0NIRU1dIGNhbiBud2NoZW0gbG9jYXRlIHRyYW5zaXQ=?= =?iso-2022-jp?B?aW9uIHN0YXRlIGluIFFNL01NGyRCISkbKEI=?= Date: Tue, 11 Dec 2007 09:45:50 -0800 Message-ID: <9EA84B4DE79CD74F89F814624913B70504C6C505@EMAIL01.pnl.gov> In-Reply-To: <211fd07e0712110918j50413575xbc3ff63792b07f5f@mail.gmail.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: =?iso-2022-jp?B?W05XQ0hFTV0gY2FuIG53Y2hlbSBsb2NhdGUgdHJhbnNpdGlvbiA=?= =?iso-2022-jp?B?c3RhdGUgaW4gUU0vTU0bJEIhKRsoQg==?= Thread-Index: Acg8G/F7Y0TbURSWQ7y9JalQWmGIjAAATocw References: <211fd07e0712110918j50413575xbc3ff63792b07f5f@mail.gmail.com> From: "Valiev, Marat" To: "Xin Huang" , X-OriginalArrivalTime: 11 Dec 2007 17:45:50.0794 (UTC) FILETIME=[AB6EC2A0:01C83C1D] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C83C1D.AB3C38A7 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit Yes it can. Make sure however that the optimization method for qm region is explicitly set to "bfgs". E.g. .......... qmmm region qm solvent xyz ts1 method bfgs maxiter 20 1000 ncycles 5 density espfit end task qmmm dft saddle ............... Marat Valiev Senior Research Scientist Molecular Sciences Software Group NWChem EMSL MSIN:K8-91 Richland WA 99352 ________________________________ From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Xin Huang Sent: Tuesday, December 11, 2007 9:18 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] can nwchem locate transition state in QM/MM？ hi there does anybody know how to locate transition state in QM/MM? when I use "task qmmm dft saddle" as the directive, it still runs optimization. can nwchem locate TS in QM/MM? if yes, what directive should I use? many thanks xin ------_=_NextPart_001_01C83C1D.AB3C38A7 Content-Type: text/html; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit

Yes it can. Make sure however that the optimization method for qm region is explicitly set to "bfgs".

E.g.

..........

qmmm
region qm solvent
xyz ts1
method bfgs
maxiter 20 1000
ncycles 5
density espfit
end

task qmmm dft saddle

...............

Marat Valiev

Senior Research Scientist

Molecular Sciences Software Group

NWChem

EMSL

MSIN:K8-91

Richland WA 99352

From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Xin Huang
Sent: Tuesday, December 11, 2007 9:18 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] can nwchem locate transition state in QM/MM？

hi there

does anybody know how to locate transition state in QM/MM?

when I use "task qmmm dft saddle" as the directive, it still runs optimization.

can nwchem locate TS in QM/MM? if yes, what directive should I use?

many thanks

xin

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