From owner-chemistry@ccl.net Mon May 15 12:57:01 2017 From: "Andreas Klamt klamt+/-cosmologic.de" To: CCL Subject: CCL:G: Coding solvation workshop: extended deadline and IJQC special issue Message-Id: <-52805-170515020858-14961-pGbSzx1IfkpXZNTAgzC1FQ]^[server.ccl.net> X-Original-From: Andreas Klamt Content-Type: multipart/alternative; boundary="------------CBAC25AF1B8C8297CE5CCBC3" Date: Mon, 15 May 2017 08:08:45 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt*cosmologic.de] This is a multi-part message in MIME format. --------------CBAC25AF1B8C8297CE5CCBC3 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Luca, o.k, I have to admit that I did not remember your e-mail from 6 months ago, when I wrote my recent CCL remark. Basically the essence of my reply from 6 month ago and the key message of my CCL remark are the same: Before talking about "coding solvation" one should have a workshop or a longer conference on the "science and methods of solvation", considering all, or at least the most relevant of the different approaches, comparing their accuracy, efficiency and their other pros and cons. Such a conference by itself surely would need a week meanwhile, since a lot of competing approaches are around. Only after such analysis of the state-of-the-art of solvation one should sit down and talk about concrete action, i.e. coding solvation. It is a bit like preparing for the urgently needed relocation of a larger community: The first thing should be an analysis of where we are, where do we want to go, which choices do we have, and which cliffs and swamps have been found by other people on the possible routes. Only after that analysis one should decide for the concrete plan and how to make the plan working, which shoes to wear, how many food to care for, ... The workshop sounds to me abit like doing the second step before the first, just because someone (in this case MolSSI) is promissing some free meals. Best regards Andreas Am 14.05.2017 um 10:03 schrieb Luca Frediani luca.frediani.:.uit.no: > Dear Andreas, > > it is indeed true the workshop does not feature anybody from the > COSMO-RS community among the keynote speakers, and I am sorry you feel > that COSMO has been left aside. > > I am however surprised by your post: six months ago, when I had the idea > to organize the workshop, I sent you and many of our colleagues an email > asking if you were interested in either organizing or participating. You > clearly answered that you did not see how such a workshop "shall be > helpful to anybody". > > I am glad to see that you changed your mind regarding the usefulness of > our workshop, and I can assure you that if you or anybody else from the > COSMO-RS community will subscribe and submit a relevant abstract, it > will be included in the program. As stated in my original post, there > are still spots available! > > Best regards, > Luca Frediani > >>> Sent to CCL by: Andreas Klamt [klamt\a/cosmologic.de] >>> What is a workshop on coding solvation worth, if it completely ignores >>> the currently most accurate solvation model, i.e. COSMO-RS. >>> >>> Have fun with your workshop >>> >>> Andreas >>> >>> >>> Am 12.05.2017 um 14:17 schrieb Luca Frediani luca.frediani()uit.no: >>>> Sent to CCL by: "Luca Frediani" [luca.frediani%a%uit.no] >>>> Dear Colleague, >>>> >>>> the registration for the "Coding solvation" workshop is still open, but >>>> only a few spots are >>>> still available at the venue hotel. Therefore, we strongly encourage >>>> you to register soon. >>>> >>>> CONTRIBUTED PRESENTATIONS: The deadline to submit an abstract for a >>>> contributed >>>> presentation has now been extended to the 15th of June. >>>> >>>> IJQC SPECIAL ISSUE: The International Journal of Quantum Chemistry will >>>> release a special >>>> issue in connection with the workshop. Given the topic of the workshop >>>> the special issue >>>> will prioritize reviews, perspective articles, software tutorials and >>>> documentation. >>>> >>>> ABOUT THE WORKSHOP: The workshop will address the challenge of >>>> developing >>>> maintainable, modular, modern, and scalable software dedicated to the >>>> modeling of >>>> environmental effects in Computational Molecular Sciences. >>>> >>>> ABOUT THE VENUE: the Coding Solvation Workshop will be >>>> held from 23rd to the 25th of August 2017 (arrival on the 22nd and >>>> departure on the 26th), and will take place at Hotel Universal >>>> (http://www.livornohoteluniversal.com/en/) in Livorno, Italy. >>>> >>>> INVITED SPEAKERS: >>>> Claudia Filippi (University of Twente, Netherlands) >>>> Sebastian Hoefener (Karlsruhe Institute of Technology, Germany) >>>> Harald Oberhofer (Technical University of Munich, Germany) >>>> Giovanni Scalmani (Gaussian Inc., USA) >>>> Lyudmila Slipchenko (Purdue University, USA) >>>> Benjamin Stamm (RWTH Aachen University, Germany) >>>> >>>> Registration and abstract submission: >>>> https://coding-solvation.gitlab.io/. >>>> >>>> The workshop is sponsored by the Molecular Sciences Software Institute >>>> (http://molssi.org/) and is a satellite meeting to WATOC 2017 >>>> (http://www.watoc2017.com/). >>>> >>>> We sincerely hope that you will join us in Livorno in August! >>>> >>>> Best wishes, >>>> the organizing committee >>>> >>>> Oliviero Andreussi >>>> Marco Caricato >>>> Roberto Di Remigio >>>> Luca Frediani >>>> Heather Kulik >>>> Filippo Lipparini >>>> Benedetta Mennucci >>>> Jogvan Magnus Olsen> >>>> >>>> -- -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt() cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt --------------CBAC25AF1B8C8297CE5CCBC3 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit
Dear Luca,

o.k, I have to admit that I did not remember your e-mail from 6 months ago, when I wrote my recent CCL remark. Basically the essence of my reply from 6 month ago and the key message of my CCL remark are the same:

Before talking about "coding solvation" one should have a workshop or a longer conference on the "science and methods of solvation", considering all, or at least the most relevant of the different approaches, comparing their accuracy, efficiency  and their other pros and cons. Such a conference by itself surely would need a week meanwhile, since a lot of competing approaches are around. Only after such analysis of the state-of-the-art of solvation one should sit down and talk about concrete action, i.e. coding solvation.

It is a bit like preparing for the urgently needed relocation of a larger community: The first thing should be an analysis of where we are, where do we want to go, which choices do we have, and which cliffs and swamps have been found by other people on the possible routes. Only after that analysis one should decide for the concrete plan and how to make the plan working, which shoes to wear, how many food to care for, ...

The workshop sounds to me abit like doing the second step before the first, just because someone (in this case MolSSI) is promissing some free meals.

Best regards

Andreas





Am 14.05.2017 um 10:03 schrieb Luca Frediani luca.frediani.:.uit.no:
Dear Andreas,

it is indeed true the workshop does not feature anybody from the
COSMO-RS community among the keynote speakers, and I am sorry you feel
that COSMO has been left aside.

I am however surprised by your post: six months ago, when I had the idea
to organize the workshop, I sent you and many of our colleagues an email
asking if you were interested in either organizing or participating. You
clearly answered that you did not see how such a workshop "shall be
helpful to anybody".

I am glad to see that you changed your mind regarding the usefulness of
our workshop, and I can assure you that if you or anybody else from the
COSMO-RS community will subscribe and submit a relevant abstract, it
will be included in the program. As stated in my original post, there
are still spots available!

Best regards,
Luca Frediani


Sent to CCL by: Andreas Klamt [klamt\a/cosmologic.de]
What is a workshop on coding solvation worth, if it completely ignores
the currently most accurate solvation model, i.e. COSMO-RS.

Have fun with your workshop

Andreas


Am 12.05.2017 um 14:17 schrieb Luca Frediani luca.frediani()uit.no:

Sent to CCL by: "Luca  Frediani" [luca.frediani%a%uit.no]
Dear Colleague,

the registration for the "Coding solvation" workshop is still open, but
only a few spots are
still available at the venue hotel. Therefore, we strongly encourage
you to register soon.

CONTRIBUTED PRESENTATIONS: The deadline to submit an abstract for a
contributed
presentation has now been extended to the 15th of June.

IJQC SPECIAL ISSUE: The International Journal of Quantum Chemistry will
release a special
issue in connection with the workshop. Given the topic of the workshop
the special issue
will prioritize reviews, perspective articles, software tutorials and
documentation.

ABOUT THE WORKSHOP: The workshop will address the challenge of
developing
maintainable, modular, modern, and scalable software dedicated to the
modeling of
environmental effects in Computational Molecular Sciences.

ABOUT THE VENUE: the Coding Solvation Workshop will be
held from 23rd to the 25th of August 2017 (arrival on the 22nd and
departure on the 26th), and will take place at Hotel Universal
(http://www.livornohoteluniversal.com/en/) in Livorno, Italy.

INVITED SPEAKERS:
Claudia Filippi (University of Twente, Netherlands)
Sebastian Hoefener (Karlsruhe Institute of Technology, Germany)
Harald Oberhofer (Technical University of Munich, Germany)
Giovanni Scalmani (Gaussian Inc., USA)
Lyudmila Slipchenko (Purdue University, USA)
Benjamin Stamm (RWTH Aachen University, Germany)

Registration and abstract submission:
https://coding-solvation.gitlab.io/.

The workshop is sponsored by the Molecular Sciences Software Institute
(http://molssi.org/) and is a satellite meeting to WATOC 2017
(http://www.watoc2017.com/).

We sincerely hope that you will join us in Livorno in August!

Best wishes,
the organizing committee

Oliviero Andreussi
Marco Caricato
Roberto Di Remigio
Luca Frediani
Heather Kulik
Filippo Lipparini
Benedetta Mennucci
Jogvan Magnus Olsen>





-- 
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt() cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
--------------CBAC25AF1B8C8297CE5CCBC3--