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
 > >
 > >
 >
 >
 >
 > ->
 >
 >
 >