From owner-chemistry@ccl.net Wed Feb 2 11:29:01 2022 From: "Andrew DeYoung andrewdaviddeyoung%%gmail.com" To: CCL Subject: CCL: Looking for paper that scored various water models Message-Id: <-54593-220202112737-3087-W/IiaKOzIMfDqag/J2UJ9A#server.ccl.net> X-Original-From: Andrew DeYoung Content-Type: multipart/alternative; boundary="00000000000086878705d70b7e7e" Date: Wed, 2 Feb 2022 11:27:19 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew DeYoung [andrewdaviddeyoung- -gmail.com] --00000000000086878705d70b7e7e Content-Type: text/plain; charset="UTF-8" Huy, That's the one I was looking for! Thank you so much. Also, the other two papers are helpful. Thanks again, Andrew On Tue, Feb 1, 2022 at 8:37 PM Huy Pham pchuy1906||gmail.com < owner-chemistry\a/ccl.net> wrote: > Andrew, > > I think this is the one you are looking for: > https://pubs.rsc.org/en/content/articlelanding/2011/CP/c1cp22168j > > FYI, you may also find these papers relevant: > https://aip.scitation.org/doi/10.1063/1.4944633 > https://pubs.rsc.org/en/content/articlelanding/2009/FD/B805531A > > HTH, > > Best, > Huy > > On Tue, Feb 1, 2022 at 3:20 PM Andrew DeYoung andrewdaviddeyoung ~~ > gmail.com wrote: > >> Hi, >> >> There are of course numerous published models of water for use in >> molecular simulations. I recall reading a review paper that "scored" a few >> of the traditional, popular water models (SPC, SPC/E, TIP3P, TIP4P, >> TIP4P/2005, I think). The models' agreement with experimental values of >> various quantities (diffusion coefficient, etc) were scored. Total overall >> scores were given in the paper, and if I remember correctly, SPC/E "won" >> for best overall agreement with experiment. The scoring was rather >> arbitrary, which the author(s) themselves admitted, but I still think the >> exercise was insightful, and kind of fun. >> >> I'd like to share the paper described above with the undergraduate I'm >> mentoring, but I can't seem to find it now, even after looking for quite a >> while on Google Scholar. Does anyone happen to have any recollection of >> this paper? I believe it was in color, so it was probably published within >> the past ~12 years. I think it was in a reasonably high-impact journal -- >> nothing too obscure. >> >> Thanks in advance for any leads you may have, >> Andrew >> >> Andrew DeYoung, Ph.D. >> Carnegie Mellon University >> > > > -- > > C. Huy Pham, Ph.D. > > Staff Scientist > > Lawrence Livermore National Laboratory > > Physical and Life Sciences Directorate > > Materials Science Division, L-287 > > 7000 East Ave, Livermore, CA 94550 > Phone: (925) 422-7881 > --00000000000086878705d70b7e7e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Huy,

That's the one I wa= s looking for!=C2=A0 Thank you=C2=A0so much.=C2=A0 Also, the other two pape= rs are helpful.

Thanks again,
Andrew
On T= ue, Feb 1, 2022 at 8:37 PM Huy Pham pchuy1906||gmail.com <owner-chemist= ry\a/ccl.net> wrote:
Andrew,

I think t= his is the one you are looking for: https://pubs.rsc.o= rg/en/content/articlelanding/2011/CP/c1cp22168j

FYI, you may also find these papers relevant:

<= /div>
HTH,

Best,
Huy

On Tue, Feb = 1, 2022 at 3:20 PM Andrew DeYoung andrewdaviddeyoung ~~ gmail.com <owner-chemistry]^[ccl.net> wrote= :
Hi,

There are of course numerous published models of = water for use in molecular simulations.=C2=A0 I recall reading a review pap= er that "scored" a few of the traditional, popular water models (= SPC, SPC/E, TIP3P, TIP4P, TIP4P/2005, I think).=C2=A0 The models' agree= ment with experimental values of various quantities (diffusion coefficient,= etc) were scored.=C2=A0 Total overall scores were given in the paper, and = if I remember correctly, SPC/E "won" for best overall agreement w= ith experiment.=C2=A0 The scoring was rather arbitrary, which the author(s)= themselves admitted, but I still think the exercise was insightful,=C2=A0a= nd kind of fun.=C2=A0=C2=A0

I'd like to share = the paper described above with the undergraduate I'm mentoring, but I c= an't seem to find it now,=C2=A0even after looking for quite a while on = Google Scholar.=C2=A0 Does anyone happen to have any recollection=C2=A0of t= his paper?=C2=A0 I believe it was in color, so it was probably published wi= thin the past ~12 years.=C2=A0 I think it was in a reasonably high-impact j= ournal -- nothing too obscure.

Thanks in advance f= or any leads you may have,
Andrew

Andrew= DeYoung, Ph.D.
Carnegie Mellon University


--
=

C. Huy Pham, Ph.D.

Staff Scientist

Lawrence Livermore Natio= nal Laboratory

Physical and Life Scienc= es Directorate

Materials Science Divisi= on, L-287

7000 East Ave, Livermore= , CA 94550

Phone: (925) 422-7881
<= /div>
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