From owner-chemistry@ccl.net Tue Feb 1 17:33:00 2022 From: "Andrew DeYoung andrewdaviddeyoung ~~ gmail.com" To: CCL Subject: CCL: Looking for paper that scored various water models Message-Id: <-54591-220201165915-5859-+Py7MxAF1EMDx/g+3f8dnQ]-[server.ccl.net> X-Original-From: Andrew DeYoung Content-Type: multipart/alternative; boundary="000000000000b8082205d6fc02c1" Date: Tue, 1 Feb 2022 16:58:58 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew DeYoung [andrewdaviddeyoung(!)gmail.com] --000000000000b8082205d6fc02c1 Content-Type: text/plain; charset="UTF-8" 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 --000000000000b8082205d6fc02c1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,

There are of course numerous publis= hed models of water for use in molecular simulations.=C2=A0 I recall readin= g a review paper that "scored" a few of the traditional, popular = water models (SPC, SPC/E, TIP3P, TIP4P, TIP4P/2005, I think).=C2=A0 The mod= els' agreement with experimental values of various quantities (diffusio= n coefficient, etc) were scored.=C2=A0 Total overall scores were given in t= he paper, and if I remember correctly, SPC/E "won" for best overa= ll agreement with experiment.=C2=A0 The scoring was rather arbitrary, which= the author(s) themselves admitted, but I still think the exercise was insi= ghtful,=C2=A0and kind of fun.=C2=A0=C2=A0

I'd = like to share the paper described above with the undergraduate I'm ment= oring, but I can't seem to find it now,=C2=A0even after looking for qui= te a while on Google Scholar.=C2=A0 Does anyone happen to have any recollec= tion=C2=A0of this paper?=C2=A0 I believe it was in color, so it was probabl= y published within the past ~12 years.=C2=A0 I think it was in a reasonably= high-impact journal -- nothing too obscure.

Thank= s in advance for any leads you may have,
Andrew

Andrew DeYoung, Ph.D.
Carnegie Mellon University
--000000000000b8082205d6fc02c1-- From owner-chemistry@ccl.net Tue Feb 1 18:49:01 2022 From: "Huy Pham pchuy1906||gmail.com" To: CCL Subject: CCL: Looking for paper that scored various water models Message-Id: <-54592-220201184654-2259-2zCCxq6a25uNp2qUcWQmJg()server.ccl.net> X-Original-From: Huy Pham Content-Type: multipart/alternative; boundary="0000000000009b142c05d6fd83f7" Date: Tue, 1 Feb 2022 15:46:35 -0800 MIME-Version: 1.0 Sent to CCL by: Huy Pham [pchuy1906^^gmail.com] --0000000000009b142c05d6fd83f7 Content-Type: text/plain; charset="UTF-8" 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 --0000000000009b142c05d6fd83f7 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Andrew,

I think this is the = one you are looking for: https://pubs.rsc.org/en/conte= nt/articlelanding/2011/CP/c1cp22168j

FYI, you = may also find these papers relevant:

H= TH,

Best,
Huy

On Tue, Feb 1, 2022 at = 3:20 PM Andrew DeYoung andrewdaviddeyoung ~~ gmail.com <owner-chemistry*o*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 paper that "sco= red" a few of the traditional, popular water models (SPC, SPC/E, TIP3P= , TIP4P, TIP4P/2005, I think).=C2=A0 The models' agreement with experim= ental values of various quantities (diffusion coefficient, etc) were scored= .=C2=A0 Total overall scores were given in the paper, and if I remember cor= rectly, SPC/E "won" for best overall agreement with experiment.= =C2=A0 The scoring was rather arbitrary, which the author(s) themselves adm= itted, but I still think the exercise was insightful,=C2=A0and kind of fun.= =C2=A0=C2=A0

I'd like to share the paper descr= ibed above with the undergraduate I'm mentoring, but I can't seem t= o 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 this paper?=C2= =A0 I believe it was in color, so it was probably published within the past= ~12 years.=C2=A0 I think it was in a reasonably high-impact journal -- not= hing 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 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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