[discuss ifpsc] Re: Feedback requested re: 5th IFPSC proposal

Andreas,

What is your evaluation of the infinite-dilution activity coefficient
part of the Challenge?  

Regards,

Jim Olson

The Dow Chemical Company
Thermal Discipline - Physical Properties
Analytical Sciences
Core R&D

304-747-5789
FAX 304-747-1211 
olsonjd@xxxxxxx

 

-----Original Message-----
From: discuss-ifpsc-bounce@xxxxxxxxxxxxx
[mailto:discuss-ifpsc-bounce@xxxxxxxxxxxxx] On Behalf Of Andreas Klamt
Sent: Tuesday, February 05, 2008 8:13 AM
To: info@xxxxxxxxxxxxxxxxxxx
Cc: discuss-ifpsc@xxxxxxxxxxxxx; fluidproperties@xxxxxxxxxxxxx
Subject: [discuss ifpsc] Re: Feedback requested re: 5th IFPSC proposal

Dear colleagues,

thanks for working out the proposal. Basically we would be happy to 
participate in such contest. Nevertheless, I am afraid that 
octanol-water partition coefficients are not an optimal target property,

because there is so much experimental data published, and because there 
are such good increment methods available as CLOGP. You will have a hard

time finding example molecules which are strongly mispredicted by CLOGP 
an which are nevertheless simple enough to be treated by force-fields. 
Hence participants would have the predicted CLOGP values as de-facto 
experimental values available and then could tune their methods until 
they achieve results close to those of CLOGP. Thus they would be quite 
sure that they are no more off than about 0.3 log units, which anyway 
will be the limit any of the methods can realstically expect to achieve 
(obviously, accidentally one can be better).

In this way I am afraid that the contest looses its blind test 
character. Why dont you measure the partition coeff. in a different 
system, e.g. water-octylaldehyde, or water- benzylalcohol, or similar. 
 From the modelling perspective this would be of comparable complexity, 
but since no good simple increment systems are available for such, one 
could be sure that the submissions are blind modelling results.

Sincerely

Andreas

IFPSC schrieb:
> Dear colleagues,
>
> We're making plans for the 5th Industrial Fluid Properties Simulation 
> Challenge in 2008.  We have posted a problem proposal here:
>
> http://fluidproperties.org/proposal-5th-simulation-challenge
>
> We request that you take a look at the proposal and send feedback and 
> suggestions for improvement to ifpsc@xxxxxxxxxxxxxxxxxxx 
> <mailto:ifpsc@xxxxxxxxxxxxxxxxxxx> by Feb 15.
>
> (Apologies if you receive this email more than once due to overlap 
> between the different email list).
>
> Sincerely,
> The IFPSC Steering Team
>
>


-- 
------------------------------------------------------------------------
-----
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt@xxxxxxxxxxxxx
web:    www.cosmologic.de
------------------------------------------------------------------------
-----
COSMOlogic
       Your Competent Partner for
       Computational Chemistry and Fluid Thermodynamics
------------------------------------------------------------------------
-----



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The Industrial Fluid Properties Simulation Collective is an international 
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and promoting the use of molecular modeling and simulation methods for the 
prediction of fluid properties.

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