From jvprata@mail.telepac.pt Thu Dec 5 07:51:17 1996 Received: from tpone.telepac.pt for jvprata@mail.telepac.pt by www.ccl.net (8.8.3/950822.1) id GAA20569; Thu, 5 Dec 1996 06:52:13 -0500 (EST) From: Received: from mail.telepac.pt (netpac.telepac.pt [194.65.3.35]) by tpone.telepac.pt (8.6.12/1.0) with ESMTP id LAA15178 for ; Thu, 5 Dec 1996 11:51:35 GMT Received: from alv1_p1.telepac.pt (alv1_p1.telepac.pt [194.65.65.33]) by mail.telepac.pt (8.7.5/0.0) with SMTP id LAA19823 for ; Thu, 5 Dec 1996 11:51:29 GMT Date: Thu, 5 Dec 1996 11:51:29 GMT Message-Id: <1.5.4.16.19961205115436.2d075a7c@mail.telepac.pt> X-Sender: jvprata@mail.telepac.pt (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net Subject: CCL:radical cations (semiemp.) Dear CCLers, I am interested in the semiempirical calculation of some reaction paths (TS included) involving radical cations (8-25 heavy at.) in low-to-high dielectric medium as well as in gas phase. I would very much appreciate any help on how to choose the best way to do= that; please refer to the importance/possibility of using RHF or UHF combined with continuum solvation models (like COSMO). I will summarize the answers for the CCL. Thank you in advance=20 and best regards, Jose Prata ********************************* * Jose V.Prata * * Phd student * * * * Fac. Ci=EAncias e Tecnologia * * Universidade Nova de Lisboa * * Dept. Qu=EDmica * * Sec.Qu=EDmica Org=E2nica Aplicada * * * * jvprata@mail.telepac.pt * ********************************* From alper@moldyn.com Thu Dec 5 13:48:56 1996 Received: from photon.com for alper@moldyn.com by www.ccl.net (8.8.3/950822.1) id MAA22804; Thu, 5 Dec 1996 12:00:59 -0500 (EST) Received: from bart.moldyn.com ([172.16.2.14]) by gateway.photon.com with SMTP id <5898-2>; Thu, 5 Dec 1996 08:53:55 -0800 Received: by bart.moldyn.com (940816.SGI.8.6.9/940406.SGI.AUTO) id MAA23348; Thu, 5 Dec 1996 12:04:57 -0500 From: alper@moldyn.com (Howard Alper) Message-Id: <199612051704.MAA23348@bart.moldyn.com> Subject: Summary of responses to MTS and QM/MM question To: CHEMISTRY@www.ccl.net Date: Thu, 5 Dec 1996 09:04:54 -0800 Cc: alper@bart.moldyn.com (Howard Alper) Reply-To: alper@bart.moldyn.com X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi again, Several weeks ago I wrote ccl, asking about papers that combined the multiple time scale integrators with QM/MM forcefield approaches. My original query was: ______________________________________________________________________________ Hello, A few days ago I posted to the list concerning the use of the combined QM/MM forcefield (I will summarize in a few days). But for now I have another, related, question. I could have sworn that I came across an article in which the Car-Parinello QM/MM method was being combined with multiple time scale integrators (RESPA, I assume). Does anyone know the reference for this article? It should be relatively recent (1996, I think.) Thanks in advance for any help. Howard ______________________________________________________________________________ And now your responses: ______________________________________________________________________________ Steven Stuart: Dr. Alper, This may not be the article you meant, but here is an application of RESPA to Car-Parrinello. (The second one in particular) @article{ tp94, author = "M. E. Tuckerman and M. Parrinello", title = "Integrating the {C}ar-{P}arrinello equations. {I}. {B}asic integration techniques", journal = JCP, volume = "101", pages = "1302-1315", year = 1994} @article{ tp94b, author = "M. E. Tuckerman and M. Parrinello", title = "Integrating the {C}ar-{P}arrinello equations. {II}. {M}ultiple time scale techniques", journal = JCP, volume = "101", pages = "1316--1329", year = 1994} -Steve Stuart ______________________________________________________________________________ John Gunn: The only thing I can think of which fits the description is J. Chem Phys 101, 1316 (1994). For something more recent, you could have a look at J. Phys. Chem. 100, 12878 (1996). -John. ______________________________________________________________________________ Emilio Gallicchio: On Fri, 22 Nov 1996, Francisco Figueirido wrote: > Hi, Emilio. Howard Alper (an ex-postdoc in our group) sent this question to > the CCL list (are you subscribed?). I thought you might know the answer. > > > Hello, > > A few days ago I posted to the list concerning the use of the combined > QM/MM forcefield (I will summarize in a few days). But for now I have > another, related, question. > > I could have sworn that I came across an article in which the Car-Parinello > QM/MM method was being combined with multiple time scale integrators (RESPA, > I assume). Does anyone know the reference for this article? It should > be relatively recent (1996, I think.) Thanks in advance for any help. > > Howard > It could be this one AUTHOR(s): Tuckerman, Mark E. Parrinello, Michele TITLE(s): Integrating the Car-Parrinello equations. II. Multiple time scale techniques. In: The journal of chemical physics. JUL 15 1994 v 101 n 2 Page: 1316 SICI Code: 0021-9606(19940715)101:2L.1316:ICEI;1- or AUTHOR(s): Tuckerman, Mark E. Ungar, P. Jeffrey Klein, Michael L. TITLE(s): Ab Initio Molecular Dynamics Simulations. In: The journal of physical chemistry. AUG 01 1996 v 100 n 31 Page: 12878 SICI Code: 0022-3654(19960801)100:31L.2878:AIMD;1- I haven't red this papers but I do know that Mark Tuckerman is or was working on exactly the problem you were mentioning. Emilio Gallicchio Department of Chemistry Rutgers University ______________________________________________________________________________ Thank you one and all! Howard -- Dr. Howard Alper Moldyn Inc. 955 Massachusetts Avenue Fifth Floor Cambridge, MA 02139-3180 617-354-3124 x19 email: alper@moldyn.com - helping molecules find happiness for over a 10th of a century.