CCL: Computational Chemistry - Arm chair Scientists !!!

 Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]
 Personally, I don't have the time or the necessity for all this ego
 inflation.
 I am a chemist who will use whatever tools are available to answers the
 questions that interest me.  If that offends someone else or causes them to
 think less of me, that's their problem.  I don't give a damn what other
 people think about me or my work or how I get it done.
 Jim
 > -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com.:.ccl.net
 > [mailto:owner-chemistry+ccl_nospam==kressworks.com.:.ccl.net]
 > On Behalf Of Rene Fournier renef..yorku.ca
 > Sent: Thursday, March 12, 2009 11:55 AM
 > To: Kress, Jim
 > Subject: CCL: Computational Chemistry - Arm chair Scientists !!!
 >
 >
 > Sent to CCL by: Rene Fournier [renef##yorku.ca] Hello Soumya,
 >
 > >the general feeling of the experimental community (who consider that
 > >they toil pretty hard physically for every bit of the sentence they
 > >write .. ) that we are "Arm chair scientists",
 >
 >    For the record: I'm a computational chemist, I think...
 > Generally, I find that my experimental colleagues have a much
 > better understanding, and appreciation, of comp/theo
 > chemistry now than they had 20 years ago, when I started.
 > Many of them have someone in their group who does
 > calculations.  They get a lot out of those calculations, but
 > at the same time they realize that there are pitfalls, that
 > you need expertise and careful analysis to get something
 > meaningful out of even the most black-box of programs.  I
 > think many of them now view computers and software (comp chem
 > packages) similarly to how they view X-ray diffraction, or
 > NMR: a powerful tool, that's reached a certain maturity, so
 > that it's easy enough to use and accurate enough to be useful
 > to non-specialists.
 > I suppose they view "computational chemists" the same way
 > they view experimentalists who specialize in developing new
 > methods in NMR/synchrotron radiation/lasers/...  or are
 > expert in using the most advanced of those techniques.
 > They probably view people who do only routine computations
 > the same way they view people who do only routine X-ray
 > structures --- a technician's work, not a basis for an
 > original research program.
 >    At my university, many experimentalists spend a lot of
 > time in front of their computer!  They look at spectra, data,
 > fits, graphics, etc. generated by instruments operated by
 > their students and PDF, and they try to make sense of it all.
 >  It's not SO different from a computational chemist spending
 > time in front of the computer looking at data, fits,
 > graphics, etc. generated by a software "operated" by
 > themselves or students.  A bigger difference, maybe, is in
 > how each one tries to make sense of the data, whether it was
 > generated in labo, or in silico.  I find that
 > "experimentalists" often have a very sophisticated
 > understanding of theory, more so than many "computationalists".
 >     In our chemistry department of ~30 faculty members there
 > is: an organic chemist who "turned computational" >20 years
 > ago and now does exclusively computations;  a
 > theoretical/computational chemist who turned "experimental"
 > but kept doing calculations and then returned to (mostly)
 > theory and computation; an emeritus professor who was among
 > the first to do MO calculations in the 1950's, then did
 > exclusively experiments for the following 40 years (not
 > having access to a computer it rather difficult to do MO
 > calculations...) and then went back to MO and MD near his
 > retirement age; and at least 3 faculty members who are
 > primarily experimentalists but for whom computations play an
 > essential part.
 >    One thing I hear experimentalists sometimes say is that we
 > have it easy compared to them with "bugs": it's usually a lot
 > tougher to set up a new experiment or new instrument than
 > writing a new piece of code!
 > That's probably true.  But then, when they use
 > computation/theory, they normally don't write their own code,
 > so they see only the easiest aspect of computing.
 >
 > -- Rene
 >
 >   Rene Fournier                   Office:  303 Petrie
 >   Chemistry Dpt, York University  Phone: (416) 736 2100 Ext. 30687
 >   4700 Keele Street,  Toronto     FAX:   (416)-736-5936
 >   Ontario, CANADA   M3J 1P3       e-mail: renef(~)yorku.ca
 >
 >
 > On Thu, 12 Mar 2009, lerouvin-.-loria.fr wrote:
 >
 > >
 > > Sent to CCL by: lerouvin[*]loria.fr
 > >
 > > Hi Soumya,
 > >
 > > Well as a {theoretical/computational chemist / molecular modeler /
 > > bioinformatician / pick whatever you like} I was sometimes told as
 > > being "disconnected from reality" when I tackled some
 complex tasks
 > > involving coding during extended periods of time... Well I probably
 > > looked like one of those "armchair scientists" glued to the
 > chair in
 > > front of the computer indeed, so no offense... I always
 > took remarks
 > > that I was spending too much time "on the dark side" as
 useful
 > > reminders that I should never be careless with validation.
 > >
 > > Colleagues more versed on the experimental side of
 > chemistry might as
 > > well try to perform synthesis projects so time-consuming,
 > complex and
 > > exotic that they end up looking like "mad professors" - the
 > movie type
 > > always ready to attempt ramdom and often disastrous
 > experiments in a
 > > creepy basement. If you spot one that dared to call you an
 > "armchair
 > > scientist" in the past, then it's payback time  ;-)
 > >
 > > VL
 > >
 > >
 > > "Soumya Samineni soumya_samineni-#-rediffmail.com"
 > > <owner-chemistry _ ccl.net> a écrit :
 > >
 > > >
 > > > Sent to CCL by: "Soumya  Samineni"
 > [soumya_samineni|*|rediffmail.com]
 > > > Dear all,
 > > >    With the ever increasing computational power, there
 > has been an
 > > > enormous growth in the theoretical/computational chemistry (
 > > > personally i feel the word "Theoretical Chemistry" has
 > been abused
 > > > by considering it as an alternative word for "Computational
 > > > chemsitry" by people practising computational chemistry).
 while
 > > > people doing computational chemistry are also growing
 > like mushrooms
 > > >  and the volume of pages occupied by it has also exploded, the
 > > > number  of people doing the theoretical chemistry
 > (analytical) is
 > > > dwindling  with time.
 > > >   Any ways: It would be nice to hear comments from the
 > leading (and
 > > > novice) experts of computational and theoretical
 > chemistry regarding
 > > >  the general feeling of the experimental community (who consider
 > > > that  they toil pretty hard physically for every bit of
 > the sentence
 > > > they  write .. ) that we are "Arm chair scientists",
 who like to
 > > > quench  our thirst for science sitting before a computer
 > all through
 > > > the day  and gulping loads of liquids !!
 > > >
 > > > I hope a small debate would make things more clear.
 > > >
 > > > regards
 > > > Soumya
 > > >
 > > >
 > >
 > >
 > >
 > > ->
 > >
 > >
 > >
 >
 >
 >
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