From owner-chemistry@ccl.net Sat Nov 12 01:51:00 2022 From: "Igors Mihailovs igorsm%x%cfi.lu.lv" To: CCL Subject: CCL:G: Area calculation using Gaussian Message-Id: <-54822-221112014951-19834-9Wii8gQgt/8FstBeegl8Lg#server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=----QY5EQAR1NYY2DHE3CIGW6UNXQB05A2 Date: Sat, 12 Nov 2022 08:49:36 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm{:}cfi.lu.lv] ------QY5EQAR1NYY2DHE3CIGW6UNXQB05A2 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Just for the record, You are NOT talking about the Volume keyword, are You?= Because I have been advised numerous times against using it because it is = vaguely relatable to any experimental properties and varies greatly, maybe = least with the IOp(6/45=3D1000) which I ended up using when I tried to get = consistency=2E I was advised to use the PCM cavity volume instead=2E Of course, this brin= gs about the discussion on how we select the cavity, etc=2E Best wishes, Igors On November 9, 2022 1:16:31 AM GMT+02:00, "Soren Eustis soreneustis#,#gmai= l=2Ecom" wrote: >There is a direct, route line method to do this in Gaussian=2E=C2=A0=C2= =A0Simply look it up in the freely available Gaussian manuals=2E >On Nov 8, 2022 at 11:44 -0500, Igors Mihailovs igorsm =2E cfi=2Elu=2Elv <= owner-chemistry]~[ccl=2Enet>, wrote: >> Dear Beno=C3=AEt, >> >> You should calculate a single-point energy in solution with PCM (perhap= s with #P in the Route line) and look for the cavity properties=2E >> >> Best wishes, >> Igors >> >> >> > On November 8, 2022 11:08:50 AM GMT+02:00, "Benoit Benoit ablux13(-)g= mail=2Ecom" wrote: >> > > >> > > Sent to CCL by: "Benoit Benoit" [ablux13*gmail=2Ecom] >> > > Dear CCLers, >> > > >> > > I would like to ask you about the way to calculate the surface area= =2E Could you >> > > tell me how to get it using Gaussian, please? >> > > >> > > Any help is appreciated >> > > >> > > Regards, >> > > >> > > Benoit >> > > >> > > >> > > >> > > -=3D This is automatically added to each message by the mailing scr= ipt =3D- >> > > To recover the email address of the author of the message, please c= hange >> > > the strange characters on the top line to the _=2E_ sign=2E You can= also >> > > look up the X-Original-From: line in the mail header=2E >> > > >> > > E-mail to subscribers: CHEMISTRY_=2E_ccl=2Enet or use: >> > > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message >> > > >> > > E-mail to administrators: CHEMISTRY-REQUEST_=2E_ccl=2Enet or use >> > > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message >> > > >> > > http://www=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml> > > Confer= ences: http://server=2Eccl=2Enet/chemistry/announcements/conferences/=3D> >= > >> > > RTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instructions/ >> > > >> > > ------QY5EQAR1NYY2DHE3CIGW6UNXQB05A2 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Just for the record, You are NOT talking about the Volume keyword, a= re You? Because I have been advised numerous times against using it because= it is vaguely relatable to any experimental properties and varies greatly,= maybe least with the IOp(6/45=3D1000) which I ended up using when I tried = to get consistency=2E

I was advised to use the PCM cavity volume ins= tead=2E Of course, this brings about the discussion on how we select the ca= vity, etc=2E

Best wishes,
Igors


On November 9, 2022 1:16:31 AM GMT+02:00, "Soren Eustis soreneustis#,#= gmail=2Ecom" <owner-chemistry]~[ccl=2Enet> wrote:
There is a direct, route line method to do this in Gauss= ian=2E  Simply look it up in the freely available Gaussian manual= s=2E  
On Nov 8, 2022 at 11:44 -0500, Igors Mih= ailovs igorsm =2E cfi=2Elu=2Elv <owner-chemistry]~[ccl=2Enet>, wrote:
D= ear Beno=C3=AEt,

You should calculate a single-point energy in solution with PCM (perhaps w= ith #P in the Route line) and look for the cavity properties=2E

Best wishes,
Igors


On November 8, 2022 11:08:50 AM GMT+02:00, "Ben= oit Benoit ablux13(-)gmail=2Ecom" <owner-chemistry_=2E_ccl=2Enet> wro= te: 

Sent to CCL by: "Benoit  Benoit" [a=
blux13*gmail=2Ecom]
Dear CCLers,

I would like to ask you about th=
e way to calculate the surface area=2E Could you 
tell me how to get it =
using Gaussian, please?

Any help is appreciated

Regards,
<=
br>Benoit



-=3D This is automatically added to each message b=
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=

------QY5EQAR1NYY2DHE3CIGW6UNXQB05A2-- From owner-chemistry@ccl.net Sat Nov 12 13:01:01 2022 From: "Gerard Pujadas gerard.pujadas]_[gmail.com" To: CCL Subject: CCL: Is there an alternative learning resource to Molecular Conceptor? Message-Id: <-54823-221112012948-16393-h8mbCBi05dXyRE0IVz8z9g{}server.ccl.net> X-Original-From: Gerard Pujadas Content-Type: multipart/alternative; boundary="0000000000007f261f05ed40211f" Date: Sat, 12 Nov 2022 07:29:27 +0100 MIME-Version: 1.0 Sent to CCL by: Gerard Pujadas [gerard.pujadas_+_gmail.com] --0000000000007f261f05ed40211f Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear CCL subscribers, I wonder if there is an alternative learning resource to Molecular Concepto= r . This was an amazing computer learning resource that allowed to learn all the aspects from Medicinal Chemistry, Drug Discovery and Drug Design. Unfortunately, it seems that the website for buying the course is not already available and nobody is working on this company now. Thanks in advance for your help Gerard --=20 Gerard Pujadas (PubMed publication list ) Scopus profile author Web of Science ResearcherID: W-9348-2019 http://orcid.org/0000-0003-2598-8089 Cheminformatics & Nutrition Research Group Biochemistry and Biotechnology Department Editor of the International Journal of Molecular Sciences (IF: 5.942) phone +34 977 55 (9565) // skype account: gerard_pujadas Office 106, Building N4, Campus Sescelades 43007 - Tarragona (Catalonia) --------------- [image: URV] www.urv.cat Aquest missatge =C3=A9s confidencial. Vegeu-ne les condicions legals --0000000000007f261f05ed40211f Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear CCL subscribers,

I wonder if there is an alte= rnative learning resource to Molecular Conceptor. This was an amazing computer learn= ing resource that allowed to learn all the aspects from Medicinal Chemistry= , Drug Discovery and Drug Design. Unfortunately, it seems that the website = for buying the course is not already available and nobody is working on thi= s company now.

Thanks in advance for your help

Gerard

--
<= div>
Gerard Pujadas=C2=A0(PubMed publication list)
phone +34 977 55 (9565)=C2=A0// skype account: gerard_pujadas
Office 106, Buil= ding N4, Campus Sescelades=C2=A0
43007 - Tarragona (Cat= alonia)
---------------=C2=A0
3D"URV"
www.urv.cat=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0

Aquest missatge =C3=A9s confiden= cial.
V= egeu-ne les condicions legals=C2=A0=C2=A0

=
<= /div>
--0000000000007f261f05ed40211f--