Joe

On Nov = 6, 2019, at 8:23 AM, Tymofii Nikolaienko tim_mail---ukr.net <owner-chemistry-#-ccl.net> wrote:

Sent to CCL by: Tymofii Nikolaienko [tim_mail=3Dukr.net]
I think it = is worth clarifying what kind of input data the desired metrics are = expected to use?

Sould it be, say, electron = density distribution from quantum chemical modelling, semiempirical, or = graph-based metrics ?

Regards,
Tymofii

06.11.2019 13:20, Joseph Leonard jleonard42^_^gmail.com =D0=BF=D0=B8=D1=88=D0=B5= :
Sent to CCL by: = Joseph Leonard [jleonard42-x-gmail.com]
Folks, I would = appreciate any pointers to such metrics. I am
interested in evaluating the polarity of individual bonds in = a binding
pocket, based on the local environment. = This would let me partition
the pocket atoms, = suggesting the bonds that would be appropriate to
break.

This strikes me as a problem that people have = thought about in the
past, possibly for single structures, = but I can't remember an example
that I have read.

Thanks in advance!

Joe Leonard
jleonard42,gmail.com
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A handshake to the past...
it gets me = through.
-- Little Feat

<= /div>

= --Apple-Mail=_9F0C915E-7944-4275-82FF-55426140F919-- From owner-chemistry@ccl.net Wed Nov 6 11:12:00 2019 From: "Atte =?iso-8859-1?Q?Sillanp=E4=E4?= asillanp]![csc.fi" To: CCL Subject: CCL: HPC-Europa3 research visit funds: next DL 20th November Message-Id: <-53873-191106071225-9534-kSW/mcs4eAw9CtI1FP0kvw|server.ccl.net> X-Original-From: Atte =?iso-8859-1?Q?Sillanp=E4=E4?= Content-Type: multipart/alternative; boundary="=_e35bc962-af69-40d2-8864-0925f9f9bb70" Date: Wed, 6 Nov 2019 14:12:18 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Atte =?iso-8859-1?Q?Sillanp=E4=E4?= [asillanp^-^csc.fi] --=_e35bc962-af69-40d2-8864-0925f9f9bb70 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable HPCE3 is an EU programme funding research visits to 9 European countries (D= E, ES, FI, GR, IR, IT, NL, UK, SE) if the project requires HPC resources. V= isitors need to be come from an EU or affiliated state.[1] HPCE3 covers rea= sonable travel and accommodation costs and the local HPC-center gives CPU t= ime for 3-13 week long research visits. Choose from hundreds of hosts group= s already listed, list your own group (invite a researcher), or suggest a n= ew one.=20 Research can be of any scientific discipline, but chemists have been the mo= st successful in the first two years (132/109 applied/accepted in chemistry= , 115/101 in physics, and 454/359 overall). Browse abstracts of completed v= isits: http://www.hpc-europa.eu/visitors=20 The visitors and hosts have been satisfied according to feedback while the = online application is easy to fill in and acceptance rate is high. If you w= ant to visit an existing collaborator, start new collaboration, or e.g. pro= be a post-doc location, grab the opportunity!=20 Apply and read more in: http://www.hpc-europa.eu/=20 Processing applications takes ~1.5 months, so in practice, the visit could = start in January 2020 at the earliest and needs to start by May 2020. If yo= u miss this call, the next is in Feb 2020 (four every year).=20 On behalf of HPC-Europa3,=20 Atte Sillanp=E4=E4=20 [1] There is limited quota for researchers also from elsewhere=20 --=_e35bc962-af69-40d2-8864-0925f9f9bb70 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

HPCE3 is an EU programme funding research vis= its to 9 European countries (DE, ES, FI, GR, IR, IT, NL, UK, SE) if the pro= ject requires HPC resources. Visitors need to be come from an EU or affilia= ted state.[1] HPCE3 covers reasonable travel and accommodation costs and th= e local HPC-center gives CPU time for 3-13 week long research visits. Choos= e from hundreds of hosts groups already listed, list your own group (invite= a researcher), or suggest a new one.

Research can be of any scienti= fic discipline, but chemists have been the most successful in the first two= years (132/109 applied/accepted in chemistry, 115/101 in physics, and 454/= 359 overall). Browse abstracts of completed visits: http://www.hpc-europa.e= u/visitors

The visitors and hosts have been satisfied according to f= eedback while the online application is easy to fill in and acceptance rate= is high. If you want to visit an existing collaborator, start new collabor= ation, or e.g. probe a post-doc location, grab the opportunity!

Appl= y and read more in: http://www.hpc-europa.eu/

Processing application= s takes ~1.5 months, so in practice, the visit could start in January 2020 = at the earliest and needs to start by May 2020. If you miss this call, the = next is in Feb 2020 (four every year).

On behalf of HPC-Europa3,
=
Atte Sillanp=E4=E4

[1] There is limited quota for researchers also from elsewhere

--=_e35bc962-af69-40d2-8864-0925f9f9bb70--