New year -> new ideas for chemistry software

 A few weeks ago I posted the following letter to CCL:
 =====
 I would like to know your opinion about future trends in chemical
 software development. What will be the hottest topics in the near
 future? What are the areas that need new approaches from program
 developers?
 =====
 Thank you for the contributions. Here are the answers I received so far.
 1. =====
 I would like to submit an idea which is based on the article of
 Mok, Neumann and Handy, J. Phys. Chem. 1996, 100, 6225-6230.
 Precise calculations (approaching FCI-quality) should be quite possible,
 at a cost scaling as CASSCF, if one were to include only excitations
 corresponding to nondynamical correlation in a CASSCF calculation, and
 afterwards using a correlation functional fittet to only dynamical
 correlation (He or Ne) in a DFT calculation based on densities from the
 CASSCF calculation.
 Thomas Bligaard Pedersen
 University of Strasbourg and Technical University of Denmark
  <pedersen()at()quantix.u-strasbg.fr>
 2. =====
 It seems nearest future trends in chemistry are more or less visible.
 To make it short: Biology, Biochemistry and related topics.
 >From the clear domination of physics up to the middle of our century
 scientific world is moving into "the living cell". You can proof it by
 analyzing the number of publications, impact-factors of various journals, the
 number of grants in difference fields of chemistry, and activity of funding
 organizations in general. Even in this List, proteins and DNA modeling and
 visualization, docking, MD, structure determination, ..., are the topics
 discussed quite often.
 Significant contribution and support are coming from the medicine
 related applications, i.e., QSAR, screening, drug design, etc.
 I am not to say that I like the situation, but one has to accept obvious
 things.
 Concerning the possible arias of software development, very likely it
 could be a structure calculation, refinement, prediction and analyzing
 programs for the most important biological molecules like proteins, DNA,
 etc. Of course all of the above with up to date Graphics User Interface.
 So, if you are going to start new software project, try to collect more
 info about structural biochemistry stuff.
 Valentin P. Ananikov
 NMR Group
 ND Zelinsky Institute of Organic Chemistry
 <val()at()cacr.ioc.ac.ru>
 3. =====
 It would be nice to have a Windows program that would calculate the
 enthalpy of formation at 0K and at 298.15 K, and a program that would
 calculate rate constants.  You would take the output file from a
 Gaussian 94 or Gaussian 98 calc and drag it into the Chemaxon window,
 click Start, and the program would calculate heats of formation or rate.
 For heat of formation the Gaussian output might be a G2, G2(MP2) or CBS
 job. The algorithm could be bases onA. Nicolaides, A. Rauk, M. N.
 Glukhovtsev, L. Radom, JPC, 1996, 100, 17460.  for rate constants,
 methods might come from standard books on statistical thermodynamics
 (e.g. Steinfeld, Francisco and Hase).
 E. Lewars
 <elewars()at()alchemy.chem.utoronto.ca>
 4. =====
 How to determine crystal structures from powder diffraction data is
 still hot topic. The 5 last years have seen the emergence of many ways
 of locating optimally a molecular model inside a cell (Monte Carlo,
 simulated annealing, genetic algorithm, packing considerations,
 optimized grid search,...). It seems that developers believe that
 pharmaceutical companies are, or will be interested.
 You cannot find any of these new softwares in the public domain, nor in
 the commercial one !
         See http://www.cristal.org/iniref.html for more details
 Structure/properties prediction is the way to continue to explore, not
 really new, but not really successful till now.
 Armel Le Bail - Université du Maine, Laboratoire des Fluorures
 <alb()at()cristal.org>
 5. =====
 In my humble opinion, linear scaling SCF theory will continue to get
 hotter, as applications become more wide spread and algorithms get more
 robust.
 Matt Challacombe
 Los Alamos National Laboratory
 Theoretical Division
 email: mchalla()at()t12.lanl.gov
 6. =====
 I think that some of the types of calculations that exist, but are
 seldom done, will become more widely used.  Here are some of my picks.
 relativistic calculations
 solvent effects
 band structure calculations
 mesoscale calculations
 synthesis route prediction
 ab initio molecular dynamics
 Dave Young
 <youngd2()at()mail.auburn.edu>
 7. =====
 I am just reading -- again -- a very nice and very general article by
 Martin Head-Gordon that appeared in the centennial issue of J. Phys.
 Chem. He lists a lot of trends and challenges for electronic structure
 theory, and almost all of them are longer term, and still valid today.
 The reference is J. Phys. Chem. 1996, 100, 13213. In fact, the entire
 issue is worth a look as it contains various general reviews.
 Georg Schreckenbach
 <schrecke()at()t12.lanl.gov>
 8. =====
 I think the new ideas for chemistry software is:
        1. Better organized interface. It is easy to learn.
        2. Moved to cheaper but hign performance PC.
 FengLou Mao
 Peking University
 <mao()at()csb0.IPC.PKU.EDU.CN>
 9. =====
 I think that simulation using virtual reality in all branches of
 chemistry.
 Jorge Arce Molina
 Instituto Superior Minero Metalurgico
 Las Coloradas s/n.
 <Jarce()at()ismm.edu.cu>
 10. =====
 I think we dont really need a lot of _new_ programmes; rather, we need
 a lot of extant programmes/source codes to be ported into Win95/WinNT
 executables.  Now that the price of RAM is so low and we will soon have
 PCs with clock speeds exceeding 500 MHz, we should be able to run a lot
 of programmes on the PC that heretofore have been restricted to Unix
 workstations.
 For example, so far as I know, there is no simple, stand-alone programme
 for the PC that will calculate the molecular volume or
 solvent-accessible surface of a macromolecule (or even of a small
 molecule) from its .ent or .mol2 file.  This would be a very useful tool
 for the community of PC computational chemists.
 Whilst MOPAC and AMPAC have been ported to DOS/Win, I know of no DOS/Win
 programme that can perform a conformational search in order to identify
 the (most likely) global energy minimum of a molecule _in an aqueous
 environment_.  I believe that MacroModel contains a module which does
 this, so in principle it is possible to obtain a DOS/Win executable that
 can also do this.
 So far as I am aware, there are no publically-available DOS/Win
 programmes that use genetic algorithms for optimal selection of
 variables for linear regression analysis.  Neither, so far as I know,
 does there exist a recent version of GOLPE that runs under DOS/Win.
 These would be very valuable chemometric tools for the PC compurtational
 chemist.
 Around April 1999 the C source code for the programme LigBuilder should
 be released.  When it is, it will be a very useful addition to the PC
 computational chemistry armamentarium, if only someone would port it to
 a DOS/Win executable.
 The JPC solvent version was recently described [J. Chem. Phys. 109(1):
 260 (98)].  However, there is no DOS/Win-compatible release of this
 method; such a release would be a valuable addition to the PC
 computational chemists methodological arsenal.
 And there are other programmes so far available only for Unix which
 ought to be made available to PC users: PARM and GRID are two which
 spring to mind at the moment.  And, of course, there remains a need for
 new and better ways of quickly calculating log P, log D, pKa, aqueous
 solubility, &., &c.
 S. Shapiro
 <toukie()at()zui.unizh.ch>
 =====
 The discussion is still open. If anyone would like to contribute please
 send a letter in the subject to me or CCL.
 Ferenc
 ~~~~~~
 Ferenc Csizmadia, Ph.D.
 ChemAxon Ltd.
 Valyog u. 7, H-1032 Budapest, Hungary
 http://www.chemaxon.com
 T:+3620 9570988
 mailto:fcsiz()at()chemaxon.com