From serge@org.chem.msu.su Mon Jul 7 07:50:26 1997 Received: from org.chem.msu.su for serge@org.chem.msu.su by www.ccl.net (8.8.3/950822.1) id HAA08150; Mon, 7 Jul 1997 07:45:48 -0400 (EDT) Received: from org-qsar7.chem.msu.su (org-qsar7.chem.msu.su [158.250.48.104]) by org.chem.msu.su (8.8.5/8.8.5) with ESMTP id PAA07805 for ; Mon, 7 Jul 1997 15:45:30 +0400 (MSD) Message-Id: <199707071145.PAA07805@org.chem.msu.su> From: "Serge A. Pisarev" To: Subject: Object-oriented means for computational chemistry programming Date: Mon, 7 Jul 1997 15:47:09 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1160 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_01BC8AED.079DDE00" Content-Transfer-Encoding: 7bit This is a multi-part message in MIME format. ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/plain; charset=Windows-1251 Content-Transfer-Encoding: 7bit Dear CCL'ers! FORTRAN still remains the main programming language of computational chemistry. But I wonder if anybody knew about the programs where methods computational chemistry and, in particular quantum mechanical (ab initio or semiempirical), MM or QM/MM force field methods are developed by means of object-oriented languages (C++ preferably). I know Hyperchem is announced to be of that kind. What else? Is there any benchmarks where their characteristics are presented as compared to FORTRAN programs? Is there any sufficient difference in the speed of computation? I will summarize the answers if it would be of interest. Thanks in advance and best regards to all Serge ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Serge A. Pisarev, PhD student, Department of Organic Chemistry, Moscow State University: Vorobievy Hills, Zip 119899, Moscow, Russia email : serge@org.chem.msu.su URL : http://org.chem.msu.su/~serge/ _______________________________________,,,_(@)_(@)_,,,_____________________ ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/html; charset=Windows-1251 Content-Transfer-Encoding: quoted-printable

Dear CCL'ers!
FORTRAN still = remains the main programming language of computational chemistry. But =
I wonder if anybody knew about the programs where methods = computational chemistry and, in particular quantum mechanical (ab initio = or semiempirical), MM or QM/MM force field methods are developed by = means of object-oriented languages (C++ preferably). I know Hyperchem is = announced to be of that kind. What else?
Is there any benchmarks = where their characteristics are presented as compared to FORTRAN = programs? Is there any sufficient difference in the speed of = computation?
I will summarize the answers if it would be of = interest.
Thanks in advance and best regards to = all
Serge
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^= ^^^^^^^^^^^^^^^^^^
Serge A. Pisarev, PhD student, Department of = Organic Chemistry,
Moscow State University: Vorobievy Hills, Zip = 119899, Moscow, Russia
email : serge@org.chem.msu.su
URL : = http://org.chem.msu.su/~serge/
_______________________________________= ,,,_(@)_(@)_,,,_____________________

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