From chemistry-request@ccl.net Tue Mar 23 04:27:59 2004 Received: from rojo2.usc.es (rojo2.usc.es [193.144.75.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2N9Rvjs015898 for ; Tue, 23 Mar 2004 04:27:57 -0500 Received: from localhost (rojo2 [127.0.0.1]) by rojo2.usc.es (Postfix) with ESMTP id D32C9BE8 for ; Tue, 23 Mar 2004 10:30:39 +0100 (CET) Received: from usuario-hmapt6w.usc.es (qfcronos.usc.es [193.144.74.154]) by rojo2.usc.es (Postfix) with ESMTP id 9EE50920 for ; Tue, 23 Mar 2004 10:30:39 +0100 (CET) Message-Id: <6.0.1.1.1.20040323102742.01bca258_at_pop.usc.es> X-Sender: qftjesus_at_pop.usc.es X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Tue, 23 Mar 2004 10:31:35 +0100 To: chemistry_at_ccl.net From: Jesus Rodriguez-Otero Subject: Gaussian on Mac OS X Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Virus-Scanned: by usc.es X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi netters Does anybody know if Gaussian for Mac OS X allows running several jobs simultaneously? It is possible to send the jobs from a remote computer? Thanks From chemistry-request@ccl.net Tue Mar 23 08:14:17 2004 Received: from marilyn.uochb.cas.cz (marilyn.uochb.cas.cz [147.231.120.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2NDEFjs021765 for ; Tue, 23 Mar 2004 08:14:15 -0500 Received: from uochb.cas.cz (teo082.uochb.cas.cz [147.231.129.82]) by marilyn.uochb.cas.cz (8.11.6/8.11.6) with ESMTP id i2NDGvi28905 for ; Tue, 23 Mar 2004 14:17:01 +0100 Message-ID: <406038AA.1040305:at:uochb.cas.cz> Date: Tue, 23 Mar 2004 14:16:26 +0100 From: Lubos Vrbka Reply-To: lubos.vrbka:at:uochb.cas.cz Organization: IOCB User-Agent: Mozilla Thunderbird 0.5 (Windows/20040207) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: pressure scaling Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net dear ccl'ers, could someone explain to me how the isotropic and nonisotropic pressure scaling in molecular dynamics work? can i make big mistake if i use isotropic scaling (nonisotropic is not yet supported by pmemd) for non-isotropic system (solid-liquid interface)? thanks for your help. regards, lubos -- ..................................................... Mgr. Lubos Vrbka Center for Complex Molecular Systems and Biomolecules Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic ..................................................... From chemistry-request@ccl.net Tue Mar 23 05:36:44 2004 Received: from relay.uva.es (relay.uva.es [157.88.18.243]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2NAagjs017656 for ; Tue, 23 Mar 2004 05:36:43 -0500 Received: from relay.uva.es (localhost [127.0.0.1]) by relay.uva.es (8.12.10/8.12.10) with ESMTP id i2NAdS6k032204 for ; Tue, 23 Mar 2004 11:39:28 +0100 Received: from pcantonio (pcantonio.qf.cie.uva.es [157.88.37.198]) by relay.uva.es (8.12.10/8.12.10) with SMTP id i2NAdR3m032199 for ; Tue, 23 Mar 2004 11:39:27 +0100 Message-ID: <01a401c410c2$5c28e3e0$c625589d/at/qf.cie.uva.es> From: "Antonio Largo" To: Subject: ESPA2004 International Conference Date: Tue, 23 Mar 2004 11:34:02 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_01A1_01C410CA.BDAA2860" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-Spam-Status: No, hits=1.1 required=7.0 tests=HTML_MESSAGE, MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_01A1_01C410CA.BDAA2860 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleague, =20 We are pleased to announce that the International Conference=20 =20 ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA2004) =20 will be held in Valladolid (Spain) from September 15-17, 2004. =20 More information about the scientific program, registration, = accommodation, poster abstract submission, etc. is already available at = the following web-site: http://www.uva.es/ESPA2004. =20 Important dates: =B7 The deadline for registration with reduced fee is June 15th = 2004. =B7 The deadline for registration with regular fee is July 15th = 2004. =B7 The deadline for abstract submission is June 30th 2004. =20 For any request/query send an e-mail to espa2004/at/uva.es Looking forward to seeing you in Valladolid =20 On behalf of the Organizing Committee =20 Antonio Largo Departamento de Quimica Fisica Facultad de Ciencias Universidad de Valladolid 47005 Valladolid (Spain) alargo/at/qf.uva.es =20 ------=_NextPart_000_01A1_01C410CA.BDAA2860 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear=20 Colleague,

 

We=20 are pleased to announce that the International Conference =

 

   =20 ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA2004)

 

will=20 be held in Valladolid (Spain) from September 15-17, = 2004.

 

More=20 information about the scientific program, registration, accommodation, = poster=20 abstract submission, etc. is already available at the following=20 web-site:

http://www.uva.es/ESPA2004.

 

Important=20 dates:

=B7        =20 The=20 deadline for registration with reduced fee is June 15th  2004.

=B7        =20 The=20 deadline for registration with regular fee is July 15th  2004.

=B7        =20 The=20 deadline for abstract submission is June 30th=20 2004.

 

For=20 any request/query send an e-mail to espa2004$at$uva.es

 

Looking=20 forward to seeing you in Valladolid

 

On=20 behalf of the Organizing Committee

 

Antonio=20 Largo
Departamento de Quimica Fisica
Facultad de = Ciencias
Universidad=20 de Valladolid
47005 Valladolid (Spain)
alargo$at$qf.uva.es

    

------=_NextPart_000_01A1_01C410CA.BDAA2860-- From chemistry-request@ccl.net Tue Mar 23 18:51:27 2004 Received: from mx5.net.nih.gov (mx5.net.nih.gov [165.112.130.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2NNpQjs007765 for ; Tue, 23 Mar 2004 18:51:27 -0500 Received: from mx5.net.nih.gov (localhost [127.0.0.1]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i2NNsG61030517 for ; Tue, 23 Mar 2004 18:54:16 -0500 Received: from pollux.cber.nih.gov (pollux.cber.nih.gov [128.231.52.5]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i2NNsGli030497; Tue, 23 Mar 2004 18:54:16 -0500 Date: Tue, 23 Mar 2004 18:31:33 -0500 From: Rick Venable To: Lubos Vrbka cc: chemistry.-at-.ccl.net Subject: Re: CCL:pressure scaling In-Reply-To: <406038AA.1040305.-at-.uochb.cas.cz> Message-ID: References: <406038AA.1040305.-at-.uochb.cas.cz> ReplyTo: Rick_Venable.-at-.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.4 required=7.0 tests=LINES_OF_YELLING,RCVD_IN_NJABL, RCVD_IN_NJABL_RELAY autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On Tue, 23 Mar 2004, Lubos Vrbka wrote: > could someone explain to me how the isotropic and nonisotropic > pressure scaling in molecular dynamics work? > > can i make big mistake if i use isotropic scaling (nonisotropic is not > yet supported by pmemd) for non-isotropic system (solid-liquid > interface)? It is an issue for liquid:liquid interfaces; see COMPUTER-SIMULATION OF LIQUID/LIQUID INTERFACES. 1. THEORY AND APPLICATION TO OCTANE/WATER ZHANG YH, FELLER SE, BROOKS BR, PASTOR RW J CHEM PHYS 103 (23): 10252-10266 DEC 15 1995 See the discussions of NPAT and NPgammaT ensembles in the above reference. If there's a surface tension, it could be an issue for a solid:liquid interface as well, but it may depend on details of the solid phase model. =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable.-at-.nih.gov ALT email: rvenable.-at-.speakeasy.org ------------------------------------- "Don't blame me, I voted for Kang." Homer =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=