From apa@ccadfa.cc.adfa.oz.au  Wed Sep  9 05:53:18 1992
Date: Tue, 8 Sep 1992 19:53:18 +1000
From: apa@ccadfa.cc.adfa.oz.au (Alan P Arnold)
To: chemistry@ccl.net, shen@athena.cs.uga.edu
Subject: Re:  bibtex style files for chemistry journals?


I'm sure many of us non-TeXperts would appreciate these 
BibTeX styles as well.  How about generating an ftp'able
collection somewhere???
----
Alan Arnold             	     |  e-mail: apa@ccadfa.cc.adfa.oz.au
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2600 Australia         |  

From martin@nmrvax.sunet.se  Tue Sep  8 17:51:24 1992
Date: Tue, 8 Sep 92 15:51:24 +0200
From: martin@nmrvax.sunet.se (Martin Norin, Dept. Biochem., Royal Inst. Technol., Stockholm, tel. +46-8-7907512, e-mail; martin@physchem.kth.se)
To: "chemistry@ccl.net"@kth.sunet.se
Subject: MD-reviews.


Dear Netters,

This is a response to the request of reviews regarding MD-simulations
of macromolecules. Below you'll find two which I find very useful:

Karplus, M. and Petsko, G. (1990)  Molecular dynamics simulations in 
biology.
Nature. 347,   631-639

van Gunsteren, W. F. and Berendsen, H. J. C. (1990)  Computer 
simulations of molecular dynamics: 
Methodology, applications, and perspectives in chemistry.
Angew. Chem. Int. Engl. 29,   992-1023

If there are any more recent articles I would be very interrested in 
the references. Post directly to the net. I think many of the 
netters would be interrested (or...?).

Greetings

Martin Norin
KTH
Stockholm                 e-mail: martin@physchem.kth.se


From tripos!kathy@uunet.UU.NET  Tue Sep  8 04:31:28 1992
Date: Tue, 8 Sep 92 09:31:28 CDT
From: tripos!kathy@uunet.UU.NET (Kathy Clark Jupiter1)
To: uunet!ccl.net!chemistry@uunet.UU.NET
Subject: Brookhaven



A customer of ours is interested in a small portion of 
the Brookhaven database.  He would either like to license
a small subset or be able to FTP a portion for free.
Does anyone know if this is possible?

Kathy Clark
kathy@tripos.com


From ngo@tammy.harvard.edu  Tue Sep  8 07:15:36 1992
To: apa@ccadfa.cc.adfa.oz.au (Alan P Arnold)
Subject: Re: bibtex style files for chemistry journals? 
Date: Tue, 08 Sep 92 11:15:36 -0400
From: ngo@tammy.harvard.edu



Earlier today, Alan P Arnold <apa@ccadfa.cc.adfa.oz.au> wrote:

apa> I'm sure many of us non-TeXperts would appreciate these 
apa> BibTeX styles as well.  How about generating an ftp'able
apa> collection somewhere???

There is a large collection on sun.soe.clarkson.edu, in directories
pub/tex/bibtex-styles and pub/tex/latex-styles.  I've sent a couple of
my own personal ones to the original poster; he will collect them and
presumably ship some off to clarkson.

Additions to that collection would be appreciated, I'm sure!

--Tom Ngo
  ngo@tammy.harvard.edu

From PDLMV@cellbio.stanford.edu  Sat Sep  8 01:31:00 1992
Date: 8 Sep 92 09:31:00 PST
From: "MAX VASQUEZ" <PDLMV@cellbio.stanford.edu>
Subject: Reviews of MD calculations of macromolecules
To: "chemistry" <chemistry@ccl.net>




Hello,

      A few more recent reviews or especially intriguing publications on the
subject:

W.F. van Gunsteren and A.E. Mark 'On the interpretation of biochemical data by molecular dynamics computer
simulation' Eur. J. Biochem. 204, 947-961 (1992)

T. Schlick & W.K. Olson 'Trefoil knotting revealed by molecular dynamics simulations of supercoiled DNA
' Science 257, 1110-1115 (1992)


Regards,

Max Vasquez


From HOMH@QUCDN.QueensU.CA  Tue Sep  8 08:39:00 1992
Date:    Tue, 8 Sep 1992 12:39 EDT
From: HOMH@QUCDN.QueensU.CA
To: chemistry@ccl.net
Subject: Bibtex style for Chemical Journals


This is the bibtex style I modified for Chemical Journals, it will:

 - Number in order of citation.
 - Authors names (up to 8, but this can be modified) appear first in \rm,
   the journal names in \it, the volume in \bf, the page in \rm and the year
   appears in bracket ending with a period.
 - For book citations, the book title is in \it and there is no bracket for the
   year.
 - For in proceeding citations, the only field in italic is the book's name.
   Authors, article title, publisher and year are in \rm.
 - For MSc. and PhD. citations, only the thesis' titles are in italic.

Hope this helps,

Minhhuy H\^o
Chemistry Department
Quuen's University
Kingston, ON Canada

==================== CUT FROM HERE ====================================
ENTRY
  { address
    author
    booktitle
    chapter
    edition
    editor
    howpublished
    institution
    journal
    key
    month
    note
    number
    organization
    pages
    publisher
    school
    series
    title
    type
    volume
    year
  }
  {}
  { label }
INTEGERS { output.state before.all mid.sentence after.sentence after.block }
FUNCTION {init.state.consts}
{ #0 'before.all :=
  #1 'mid.sentence :=
  #2 'after.sentence :=
  #3 'after.block :=
}
STRINGS { s t }
FUNCTION {output.nonnull}
{ 's :=
  output.state mid.sentence =
    { ", " * write$ }
    { output.state after.block =
        { "," * write$
          newline$
          "\newblock " write$
        }
        { output.state before.all =
            'write$
            { add.period$ " " * write$ }
          if$
        }
      if$
      mid.sentence 'output.state :=
    }
  if$
  s
}
FUNCTION {output}
{ duplicate$ empty$
    'pop$
    'output.nonnull
  if$
}
FUNCTION {output.check}
{ 't :=
  duplicate$ empty$
    { pop$ "empty " t * " in " * cite$ * warning$ }
    'output.nonnull
  if$
}
FUNCTION {output.bibitem}
{ newline$
  "\bibitem{" write$
  cite$ write$
  "}" write$
  newline$
  ""
  before.all 'output.state :=
}
FUNCTION {fin.entry}
{ add.period$
  write$
  newline$
}
FUNCTION {new.block}
{ output.state before.all =
    'skip$
    { after.block 'output.state := }
  if$
}
FUNCTION {new.sentence}
{ skip$
}
FUNCTION {not}
{   { #0 }
    { #1 }
  if$
}
FUNCTION {and}
{   'skip$
    { pop$ #0 }
  if$
}
FUNCTION {or}
{   { pop$ #1 }
    'skip$
  if$
}
FUNCTION {new.block.checka}
{ empty$
    'skip$
    'new.block
  if$
}
FUNCTION {new.block.checkb}
{ empty$
  swap$ empty$
  and
    'skip$
    'new.block
  if$
}
FUNCTION {new.sentence.checka}
{ empty$
    'skip$
    'new.sentence
  if$
}
FUNCTION {new.sentence.checkb}
{ empty$
  swap$ empty$
  and
    'skip$
    'new.sentence
  if$
}
FUNCTION {field.or.null}
{ duplicate$ empty$
    { pop$ "" }
    'skip$
  if$
}

FUNCTION {emphasize}
{ duplicate$ empty$
    { pop$ "" }
    { "{\em " swap$ * "}" * }
  if$
}
FUNCTION {embolden}
{ duplicate$ empty$
    { pop$ "" }
    { "{\bf " swap$ * "}" * }
  if$
}
FUNCTION {paren}
{ duplicate$ empty$
    { pop$ "" }
    { "(" swap$ * ")" * }
  if$
}
INTEGERS { nameptr namesleft numnames }
INTEGERS { etal }
FUNCTION {format.names}
{ 's :=
  #1 'nameptr :=
  s num.names$ 'numnames :=
  numnames #8 >
  s numnames "{ll}" format.name$ "others" = numnames #1 > and
  or 'etal :=
  etal
    { #1 #1 + 'namesleft := }
    { numnames 'namesleft := }
  if$
    { namesleft #0 > }
    { s nameptr "{f.~}{vv~}{ll}{, jj}" format.name$ 't :=
      nameptr #1 >
        { namesleft #1 >
            { ", " * t * }

            { nameptr #2 >
                { "," * }
                'skip$
              if$
              t "others" =
              etal or

                { " {\em et~al.}" * }

                { " and " * t * }
              if$
            }

          if$
        }
        't
      if$
      nameptr #1 + 'nameptr :=
      namesleft #1 - 'namesleft :=
    }
  while$
}
FUNCTION {format.authors}
{ author empty$
    { "" }
    { author format.names }
  if$
}
FUNCTION {format.editors}
{ editor empty$
    { "" }
    { editor format.names
      editor num.names$ #1 >
        { ", editors" * }
        { ", editor" * }
      if$
    }
  if$
}
FUNCTION {format.title}
{ title empty$
    { "" }

    'title

  if$
}
FUNCTION {n.dashify}
{ 't :=
  ""
    { t empty$ not }
    { t #1 #1 substring$ "-" =
        { t #1 #2 substring$ "--" = not
            { "--" *
              t #2 global.max$ substring$ 't :=
            }
            {   { t #1 #1 substring$ "-" = }
                { "-" *
                  t #2 global.max$ substring$ 't :=
                }
              while$
            }
          if$
        }
        { t #1 #1 substring$ *
          t #2 global.max$ substring$ 't :=
        }
      if$
    }
  while$
}
FUNCTION {first.page}
{ 't :=
  ""
    {  t empty$ not t #1 #1 substring$ "-" = not and }
    { t #1 #1 substring$ *
      t #2 global.max$ substring$ 't :=
    }
  while$
}
FUNCTION {format.date}
{ year empty$

    { "" }
    'year

  if$
}
FUNCTION {format.btitle}
{ title emphasize
}
FUNCTION {tie.or.space.connect}
{ duplicate$ text.length$ #3 <
    { "~" }
    { " " }
  if$
  swap$ * *
}
FUNCTION {either.or.check}
{ empty$
    'pop$
    { "can't use both " swap$ * " fields in " * cite$ * warning$ }
  if$
}
FUNCTION {format.bvolume}
{ volume empty$
    { "" }
    { "volume" volume tie.or.space.connect
      series empty$
        'skip$
        { " of " * series emphasize * }
      if$
      "volume and number" number either.or.check
    }
  if$
}
FUNCTION {format.number.series}
{ volume empty$
    { number empty$
        { series field.or.null }
        { output.state mid.sentence =
            { "number" }
            { "Number" }
          if$
          number tie.or.space.connect
          series empty$
            { "there's a number but no series in " cite$ * warning$ }
            { " in " * series * }
          if$
        }
      if$
    }
    { "" }
  if$
}
FUNCTION {format.edition}
{ edition empty$
    { "" }
    { output.state mid.sentence =
        { edition "l" change.case$ " edition" * }
        { edition "t" change.case$ " edition" * }
      if$
    }
  if$
}
INTEGERS { multiresult }
FUNCTION {multi.page.check}
{ 't :=
  #0 'multiresult :=
    { multiresult not
      t empty$ not
      and
    }
    { t #1 #1 substring$
      duplicate$ "-" =
      swap$ duplicate$ "," =
      swap$ "+" =
      or or
        { #1 'multiresult := }
        { t #2 global.max$ substring$ 't := }
      if$
    }
  while$
  multiresult
}
FUNCTION {format.pages}
{ pages empty$
    { "" }
    { pages multi.page.check

        { "pages" pages n.dashify tie.or.space.connect }
        { "page" pages tie.or.space.connect }

      if$
    }
  if$
}


FUNCTION {format.pages.a}
{ pages empty$
    { "" }

    { "page" pages first.page tie.or.space.connect }

  if$
}

FUNCTION {format.vol.num.pages}

{ volume field.or.null embolden
  " " swap$ * *
  pages empty$
    'skip$
    { duplicate$ empty$

        { pop$ format.pages.a }
        { ", " * pages first.page * }
      if$
    }
  if$
}
FUNCTION {format.chapter.pages}
{ chapter empty$
    'format.pages
    { type empty$
        { "chapter" }
        { type "l" change.case$ }
      if$
      chapter tie.or.space.connect
      pages empty$
        'skip$
        { ", " * format.pages * }
      if$
    }
  if$
}
FUNCTION {format.in.ed.booktitle}
{ booktitle empty$
    { "" }
    { editor empty$

        { "in " booktitle emphasize * }

        { "in " format.editors * ", " * booktitle emphasize * }


      if$
    }
  if$
}
FUNCTION {empty.misc.check}
{ author empty$ title empty$ howpublished empty$
  month empty$ year empty$ note empty$
  and and and and and



    { "all relevant fields are empty in " cite$ * warning$ }
    'skip$
  if$
}
FUNCTION {format.thesis.type}
{ type empty$
    'skip$
    { pop$
      type "t" change.case$
    }
  if$
}
FUNCTION {format.tr.number}
{ type empty$
    { "Technical Report" }
    'type
  if$
  number empty$
    { "t" change.case$ }
    { number tie.or.space.connect }
  if$
}
FUNCTION {format.article.crossref}
{ key empty$
    { journal empty$
        { "need key or journal for " cite$ * " to crossref " * crossref *
          warning$
          ""
        }

        { "In {\em " journal * "\/}" * }

      if$
    }
    { "In " key * }
  if$
  " \cite{" * crossref * "}" *
}
FUNCTION {format.crossref.editor}

{ editor #1 "{vv~}{ll}" format.name$

  editor num.names$ duplicate$
  #2 >

    { pop$ " {\em et~al.}" * }

    { #2 <
        'skip$
        { editor #2 "{ff }{vv }{ll}{ jj}" format.name$ "others" =

            { " {\em et~al.}" * }


            { " and " * editor #2 "{vv~}{ll}" format.name$ * }

          if$
        }
      if$
    }
  if$
}
FUNCTION {format.book.crossref}
{ volume empty$
    { "empty volume in " cite$ * "'s crossref of " * crossref * warning$
      "In "
    }
    { "Volume" volume tie.or.space.connect
      " of " *
    }
  if$

  editor empty$
  editor field.or.null author field.or.null =
  or
    { key empty$
        { series empty$
            { "need editor, key, or series for " cite$ * " to crossref " *
              crossref * warning$
              "" *
            }
            { "{\em " * series * "\/}" * }
          if$
        }
        { key * }
      if$
    }
    { format.crossref.editor * }
  if$
  " \cite{" * crossref * "}" *

}
FUNCTION {format.incoll.inproc.crossref}
{ editor empty$
  editor field.or.null author field.or.null =
  or
    { key empty$
        { booktitle empty$
            { "need editor, key, or booktitle for " cite$ * " to crossref " *
              crossref * warning$
              ""
            }
            { "In {\em " booktitle * "\/}" * }
          if$
        }
        { "In " key * }
      if$
    }
    { "In " format.crossref.editor * }
  if$
  " \cite{" * crossref * "}" *
}
FUNCTION {article}
{ output.bibitem
  format.authors "author" output.check


  new.block
  crossref missing$


    { journal emphasize





      format.vol.num.pages
      format.date empty$
        'skip$
        { duplicate$ empty$
            { pop$ format.date paren }
            { " " * format.date paren * }
          if$
        }
      if$
      output



    }
    { format.article.crossref output.nonnull
      format.pages output
    }
  if$
  new.block
  note output
  fin.entry
}

FUNCTION {book}
{ output.bibitem
  author empty$

    { format.editors "author and editor" output.check }

    { format.authors output.nonnull
      crossref missing$
        { "author and editor" editor either.or.check }
        'skip$
      if$
    }
  if$

  new.block
  format.btitle "title" output.check
  crossref missing$
    { format.bvolume output
      new.block
      format.number.series output
      new.sentence
      publisher "publisher" output.check
      address output
    }
    { new.block
      format.book.crossref output.nonnull
    }
  if$
  format.edition output

  format.date "year" output.check

  new.block
  note output
  fin.entry
}
FUNCTION {booklet}
{ output.bibitem
  format.authors output

  new.block
  format.title "title" output.check
  howpublished address new.block.checkb
  howpublished output
  address output
  format.date output

  new.block
  note output
  fin.entry
}
FUNCTION {inbook}
{ output.bibitem
  author empty$

    { format.editors "author and editor" output.check }

    { format.authors output.nonnull
      crossref missing$
        { "author and editor" editor either.or.check }
        'skip$
      if$
    }
  if$

  new.block
  format.btitle "title" output.check
  crossref missing$
    { format.bvolume output
      format.chapter.pages "chapter and pages" output.check
      new.block
      format.number.series output
      new.sentence
      publisher "publisher" output.check
      address output
    }
    { format.chapter.pages "chapter and pages" output.check
      new.block
      format.book.crossref output.nonnull
    }
  if$
  format.edition output

  format.date "year" output.check

  new.block
  note output
  fin.entry
}
FUNCTION {incollection}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.title "title" output.check
  new.block
  crossref missing$
    { format.in.ed.booktitle "booktitle" output.check
      format.bvolume output
      format.number.series output
      format.chapter.pages output
      new.sentence
      publisher "publisher" output.check
      address output
      format.edition output

      format.date "year" output.check

    }
    { format.incoll.inproc.crossref output.nonnull
      format.chapter.pages output
    }
  if$
  new.block
  note output
  fin.entry
}
FUNCTION {inproceedings}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.title "title" output.check
  new.block
  crossref missing$
    { format.in.ed.booktitle "booktitle" output.check
      format.bvolume output
      format.number.series output
      format.pages output

      address empty$
        { organization publisher new.sentence.checkb
          organization output
          publisher output
          format.date "year" output.check
        }
        { address output.nonnull
          format.date "year" output.check
          new.sentence
          organization output
          publisher output
        }
      if$

    }
    { format.incoll.inproc.crossref output.nonnull
      format.pages output
    }
  if$
  new.block
  note output
  fin.entry
}
FUNCTION {conference} { inproceedings }
FUNCTION {manual}
{ output.bibitem

  author empty$
    { organization empty$
        'skip$
        { organization output.nonnull
          address output
        }
      if$
    }
    { format.authors output.nonnull }
  if$
  new.block
  format.btitle "title" output.check
  author empty$
    { organization empty$
        { address new.block.checka
          address output
        }
        'skip$
      if$
    }
    { organization address new.block.checkb
      organization output
      address output
    }
  if$
  format.edition output
  format.date output

  new.block
  note output
  fin.entry
}
FUNCTION {mastersthesis}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.title "title" output.check
  new.block
  "Master's thesis" format.thesis.type output.nonnull
  school "school" output.check
  address output

  format.date "year" output.check

  new.block
  note output
  fin.entry
}
FUNCTION {misc}
{ output.bibitem
  format.authors output

  title howpublished new.block.checkb
  format.title output
  howpublished new.block.checka
  howpublished output
  format.date output

  new.block
  note output
  fin.entry

  empty.misc.check

}
FUNCTION {phdthesis}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.btitle "title" output.check
  new.block
  "PhD thesis" format.thesis.type output.nonnull
  school "school" output.check
  address output

  format.date "year" output.check

  new.block
  note output
  fin.entry
}
FUNCTION {proceedings}
{ output.bibitem

  editor empty$
    { organization output }
    { format.editors output.nonnull }
  if$

  new.block
  format.btitle "title" output.check
  format.bvolume output
  format.number.series output

  address empty$
    { editor empty$
        { publisher new.sentence.checka }
        { organization publisher new.sentence.checkb
          organization output
        }
      if$
      publisher output
      format.date "year" output.check
    }
    { address output.nonnull
      format.date "year" output.check
      new.sentence
      editor empty$
        'skip$
        { organization output }
      if$
      publisher output
    }
  if$

  new.block
  note output
  fin.entry
}
FUNCTION {techreport}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.title "title" output.check
  new.block
  format.tr.number output.nonnull
  institution "institution" output.check
  address output

  format.date "year" output.check

  new.block
  note output
  fin.entry
}

FUNCTION {unpublished}
{ output.bibitem
  format.authors "author" output.check

  new.block
  format.title "title" output.check
  new.block
  note "note" output.check

  format.date output

  fin.entry
}
FUNCTION {default.type} { misc }

MACRO {jan} {"Jan."}

MACRO {feb} {"Feb."}

MACRO {mar} {"Mar."}

MACRO {apr} {"Apr."}

MACRO {may} {"May"}

MACRO {jun} {"June"}

MACRO {jul} {"July"}

MACRO {aug} {"Aug."}

MACRO {sep} {"Sept."}

MACRO {oct} {"Oct."}

MACRO {nov} {"Nov."}

MACRO {dec} {"Dec."}

MACRO {acmcs} {"ACM Comput. Surv."}

MACRO {acta} {"Acta Inf."}

MACRO {cacm} {"Commun. ACM"}

MACRO {ibmjrd} {"IBM J. Res. Dev."}

MACRO {ibmsj} {"IBM Syst.~J."}

MACRO {ieeese} {"IEEE Trans. Softw. Eng."}

MACRO {ieeetc} {"IEEE Trans. Comput."}

MACRO {ieeetcad}
 {"IEEE Trans. Comput.-Aided Design Integrated Circuits"}

MACRO {ipl} {"Inf. Process. Lett."}

MACRO {jacm} {"J.~ACM"}

MACRO {jcss} {"J.~Comput. Syst. Sci."}

MACRO {scp} {"Sci. Comput. Programming"}

MACRO {sicomp} {"SIAM J. Comput."}

MACRO {tocs} {"ACM Trans. Comput. Syst."}

MACRO {tods} {"ACM Trans. Database Syst."}

MACRO {tog} {"ACM Trans. Gr."}

MACRO {toms} {"ACM Trans. Math. Softw."}

MACRO {toois} {"ACM Trans. Office Inf. Syst."}

MACRO {toplas} {"ACM Trans. Prog. Lang. Syst."}

MACRO {tcs} {"Theoretical Comput. Sci."}

READ


STRINGS { longest.label }

INTEGERS { number.label longest.label.width }

FUNCTION {initialize.longest.label}
{ "" 'longest.label :=
  #1 'number.label :=
  #0 'longest.label.width :=
}

FUNCTION {longest.label.pass}
{ number.label int.to.str$ 'label :=
  number.label #1 + 'number.label :=
  label width$ longest.label.width >
    { label 'longest.label :=
      label width$ 'longest.label.width :=
    }
    'skip$
  if$
}

EXECUTE {initialize.longest.label}

ITERATE {longest.label.pass}
FUNCTION {begin.bib}
{ preamble$ empty$

    'skip$
    { preamble$ write$ newline$ }
  if$
  "\begin{thebibliography}{"  longest.label  * "}" * write$ newline$
}

EXECUTE {begin.bib}

EXECUTE {init.state.consts}

ITERATE {call.type$}
FUNCTION {end.bib}
{ newline$
  "\end{thebibliography}" write$ newline$
}

EXECUTE {end.bib}

===================== END BIBTEX STYLE ================================

From MCCCM@canal.crc.uno.edu  Tue Sep  8 08:31:00 1992
Date: Tue, 8 Sep 1992 14:31 CST
From: MCCCM@canal.crc.uno.edu
Subject: Dielectric Constants
To: chemistry@ccl.net


Hi all,

I wonder if anybody knows how to calculate "Dielectric Constants"
using Discover or any other of available packages.
I'm doing Water Simulations. And I need to compute the Dielectric Constant
of water at different conditions.

Thanks in advance for any information.

Monica Concha
University of New Orleans
Dept. Of Chemistry
New Orleans      LA 10148
Bitnet%"mcccm@uno"
Internet%"mcccm@uno.edu"

From wipke@SECS.UCSC.EDU  Tue Sep  8 05:59:44 1992
Date: Tue, 08 Sep 1992 12:59:44 PDT
From: "W. Todd Wipke" <wipke@SECS.UCSC.EDU>
To: chemistry@ccl.net
Subject: RE: Formation of fractal aggregates                             


>Date: 14-AUG-1992 09:53:51
>Description: Formation of fractal aggregates                      
>From: hopper.XRCC@xerox.com
> 
>Has anyone out there made a computational exploration of the formation of
>clusters of patricles of fractal dimension formed by the controlled aggregation
>of a stable colloidal system.  I am interested in modelling both the
>coagulation kinetics and the structures formed in these systems.
> 
>Are any of the of the molecular modelling packages capable of being extended to
>include van der Waals attraction, electrostatic repulsion and the "hydrophobic"
>force of attraction seen in some surface force measurements?
> 
>Mike Hopper
>Scale Up Engineering Laboratory
>Xerox Research Centre of Canada
> 
See Tetrahedron Computer Methodology Vol 2:4 p233 and disk 17; Hoagland,
"Simulation of diffusion-limited aggregation of pectin."

-Todd Wipke
UCSC
wipke@secs.ucsc.edu

From zjtg05@nap.amoco.com  Tue Sep  8 10:28:58 1992
Date: Tue, 8 Sep 1992 15:28:58 -0500
From: zjtg05@nap.amoco.com
To: chemistry@ccl.net, kathy@tripos.com
Subject: Brookhaven Access




When I was still at NCSA, one could access the entire databank whether one
was a user (of computing resources at NCSA) or not. I imagine this still
exists. Contact 'mloots@ncsa.uiuc.edu' for access information.

:Joe
 jtgolab@nap.amoco.com

From wipke@SECS.UCSC.EDU  Tue Sep  8 06:51:29 1992
Date: Tue, 08 Sep 1992 13:51:29 PDT
From: "W. Todd Wipke" <wipke@SECS.UCSC.EDU>
To: chemistry@ccl.net
Subject: Re: Organic Chemistry mailing list                              


The one the Division of Organic Chemistry started required you to log in
to a specific place.  Mail exploders and usenet bring the mail to your
office, a very big important difference.  However, as we all know, Organic
chemists speak graphics, and today's email doesn't do that very well if at
all.  But with the growing number of grahpical terminals on chemist's desks
we can expect that to change in the future. (transpose hp above)

Todd wipke
UCSC
wipke@secs.ucsc.edu

From wipke@SECS.UCSC.EDU  Tue Sep  8 07:00:07 1992
Date: Tue, 08 Sep 1992 14:00:07 PDT
From: "W. Todd Wipke" <wipke@SECS.UCSC.EDU>
To: chemistry@ccl.net
Subject: Symmetry detection                                              


A student of mine, Bonnie Cohen, did her undergrad thesis on this subject
and developed an IBM PC program that is an intelligent tutor on symmetry
thus it has to know how to do such things and to give hints to the student
trying to discover all the elements.  Written in Turbo Pascal 5 years ago.
-Todd wipke
wipke@secs.ucsc.edu
UCSC

From fisher@scripps.edu  Tue Sep  8 07:19:54 1992
Date: Tue, 8 Sep 92 14:19:54 PDT
From: fisher@scripps.edu (Cindy Fisher)
To: chemistry@ccl.net
Subject: bibtex style files for chemistry journals


Mingzuo Shen was wondering if there were bibtex style files for chemistry
journals available.  I have hacked together style files for JACS, Biochemistry,
J. Biol. Chem., J. Mol. Biol., PNAS, Proteins: Struct.,etc., and Science,
but I can't guarantee that they're in perfect working order, since I'm not
a great BibTeX guru.  If people are interested, they can send me e-mail.
If there's an overwhelming interest, I'll look into posting them somewhere.

Cindy Fisher
===========================================================================

Cindy Fisher
Department of Molecular Biology--MB4
The Scripps Research Institute
10666 North Torrey Pines Road
La Jolla, CA  92037

E-mail to: fisher@scripps.edu


From mw@crystal.uwa.edu.au  Tue Sep  8 21:11:40 1992
From: mw@crystal.uwa.edu.au (Magda Wajrak)
Subject: Density Calculation using Gaussian90
To: chemistry@ccl.net
Date: Wed, 9 Sep 92 8:33:24 WST


Fellow Gaussian90 Users,

I have been currently using Gaussian90 programme trying to calculate 
difference density plots for some simple molecules. What I found was
that, using ROHF (Restricted Open Shell Hatree-Fock) Theory to get
density of individual atoms and subracting that density from total
density of a molecule does not produce the right difference density.
To get the right deformation density I need to use UHF (Unrestricted
Hatree-Fock) Theory, which produces spin polarization, and which
should not be used in this case. So, my question is, has anybody
used Gaussian90 to produce deformation density plots? I would
appreciate any comments and suggestions.

Thank you.

Magda Wajrak
(e-mail : mw@crystal.uwa.edu.au)